Cas no 1018163-48-8 (ethyl 5-(2-methylpropyl)thiophene-2-carboxylate)

Ethyl 5-(2-methylpropyl)thiophene-2-carboxylate is a thiophene-based ester compound with applications in organic synthesis and pharmaceutical intermediates. Its structure features a carboxylate group at the 2-position and a branched 2-methylpropyl substituent at the 5-position of the thiophene ring, offering versatility in further functionalization. The ethyl ester group enhances solubility in organic solvents, facilitating reactions such as hydrolysis, reduction, or cross-coupling. This compound is valued for its stability and potential as a building block in heterocyclic chemistry, particularly in the development of bioactive molecules or materials science. Its well-defined reactivity profile makes it suitable for controlled synthetic pathways.
ethyl 5-(2-methylpropyl)thiophene-2-carboxylate structure
1018163-48-8 structure
Product Name:ethyl 5-(2-methylpropyl)thiophene-2-carboxylate
CAS No:1018163-48-8
MF:C11H16O2S
MW:212.308542251587
MDL:MFCD09834172
CID:3159310
PubChem ID:20455281
Update Time:2025-11-01

ethyl 5-(2-methylpropyl)thiophene-2-carboxylate Chemical and Physical Properties

Names and Identifiers

    • ethyl 5-isobutylthiophene-2-carboxylate
    • ethyl 5-(2-methylpropyl)thiophene-2-carboxylate
    • AKOS005168597
    • 1018163-48-8
    • SCHEMBL11060775
    • CS-0298959
    • EN300-231787
    • ethyl5-isobutylthiophene-2-carboxylate
    • STK352677
    • MDL: MFCD09834172
    • Inchi: 1S/C11H16O2S/c1-4-13-11(12)10-6-5-9(14-10)7-8(2)3/h5-6,8H,4,7H2,1-3H3
    • InChI Key: HUSNMHNMDPHNKE-UHFFFAOYSA-N
    • SMILES: S1C(C(=O)OCC)=CC=C1CC(C)C

Computed Properties

  • Exact Mass: 212.08710092Da
  • Monoisotopic Mass: 212.08710092Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 5
  • Complexity: 192
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.8
  • Topological Polar Surface Area: 54.5?2

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Additional information on ethyl 5-(2-methylpropyl)thiophene-2-carboxylate

Professional Introduction to Ethyl 5-(2-methylpropyl)thiophene-2-carboxylate (CAS No. 1018163-48-8)

Ethyl 5-(2-methylpropyl)thiophene-2-carboxylate, identified by the Chemical Abstracts Service Number (CAS No.) 1018163-48-8, is a significant compound in the field of organic chemistry and pharmaceutical research. This compound belongs to the thiophene derivative family, which has garnered considerable attention due to its versatile applications in medicinal chemistry and material science. The structural uniqueness of ethyl 5-(2-methylpropyl)thiophene-2-carboxylate lies in its thiophene core substituted with a carboxylate ester group and a 2-methylpropyl side chain, making it a valuable intermediate for synthesizing complex molecules.

The compound's molecular structure, characterized by a five-membered heterocyclic ring containing sulfur, contributes to its reactivity and potential biological activity. Thiophene derivatives are widely studied for their pharmacological properties, including antimicrobial, anti-inflammatory, and antitumor effects. Recent advancements in synthetic methodologies have enabled the efficient preparation of such derivatives, opening new avenues for drug development. The presence of the ester group in ethyl 5-(2-methylpropyl)thiophene-2-carboxylate facilitates further functionalization, allowing chemists to tailor its properties for specific applications.

In the realm of pharmaceutical research, ethyl 5-(2-methylpropyl)thiophene-2-carboxylate has been explored as a precursor in the synthesis of novel therapeutic agents. Its structural framework can be modified to develop molecules with enhanced binding affinity to biological targets. For instance, studies have demonstrated the potential of thiophene-based compounds in inhibiting enzymes involved in cancer progression. The< strong>5-(2-methylpropyl)thiophene-2-carboxylate moiety may contribute to stabilizing the active conformation of drug candidates, thereby improving their efficacy.

The synthesis of ethyl 5-(2-methylpropyl)thiophene-2-carboxylate typically involves multi-step organic reactions, including condensation, esterification, and functional group transformations. Advanced techniques such as palladium-catalyzed cross-coupling reactions have been employed to achieve high yields and purity. These synthetic strategies are crucial for producing pharmaceutical intermediates that meet stringent quality standards. The efficiency of these methods aligns with the growing demand for sustainable and scalable chemical processes in the pharmaceutical industry.

The pharmacological potential of thiophene derivatives has been further highlighted by recent clinical trials investigating their role in treating neurological disorders. Compounds structurally similar to ethyl 5-(2-methylpropyl)thiophene-2-carboxylate have shown promise in modulating neurotransmitter systems, suggesting that this compound may also exhibit relevant biological activities. Preclinical studies are essential for elucidating its mechanism of action and therapeutic potential before moving into human trials.

In material science, thiophene-based compounds are valued for their electronic properties, making them suitable for applications in organic electronics and photovoltaic devices. The< strong>5-(2-methylpropyl)thiophene-2-carboxylate structure can be incorporated into conductive polymers or used as a dopant to enhance charge transport properties. Such applications underscore the versatility of thiophene derivatives beyond pharmaceuticals.

The future direction of research on ethyl 5-(2-methylpropyl)thiophene-2-carboxylate and related compounds is likely to focus on optimizing synthetic routes and exploring novel derivatives with enhanced properties. Computational modeling and high-throughput screening techniques will play a pivotal role in identifying promising candidates for further development. Collaborative efforts between academia and industry are essential to translate laboratory findings into viable therapeutic solutions.

In conclusion, ethyl 5-(2-methylpropyl)thiophene-2-carboxylate (CAS No. 1018163-48-8) represents a fascinating compound with broad applications in pharmaceuticals and materials science. Its unique structural features and reactivity make it a valuable building block for developing innovative drugs and advanced materials. As research continues to uncover new possibilities, this compound is poised to contribute significantly to scientific advancements across multiple disciplines.

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