Cas no 569688-54-6 (2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid)

2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid is a versatile organic compound with significant applications in chemical synthesis. Its bromo and methylthiophen-2-yl substituents provide excellent reactivity for various transformations, while the 2-oxoacetic acid moiety serves as a functional group for constructing complex organic molecules. This compound offers a reliable building block for the preparation of bioactive compounds and pharmaceuticals, demonstrating its utility in drug discovery and material science.
2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid structure
569688-54-6 structure
Product Name:2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid
CAS No:569688-54-6
MF:C7H5BrO3S
MW:249.081800222397
CID:6209584
PubChem ID:22997669
Update Time:2025-06-18

2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid
    • (4-bromo-5-methylthiophen-2-yl)-oxo-acetic acid
    • SCHEMBL7043473
    • ZVPWLSNYOCEZSS-UHFFFAOYSA-N
    • EN300-1895917
    • 569688-54-6
    • Inchi: 1S/C7H5BrO3S/c1-3-4(8)2-5(12-3)6(9)7(10)11/h2H,1H3,(H,10,11)
    • InChI Key: ZVPWLSNYOCEZSS-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C(C(=O)O)=O)SC=1C

Computed Properties

  • Exact Mass: 247.91428g/mol
  • Monoisotopic Mass: 247.91428g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 219
  • 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: 2.4
  • Topological Polar Surface Area: 82.6?2

2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid Pricemore >>

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Additional information on 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid

Introduction to 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid (CAS No. 569688-54-6)

2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid, identified by its Chemical Abstracts Service (CAS) number 569688-54-6, is a significant compound in the realm of pharmaceutical chemistry and medicinal research. This heterocyclic derivative features a thiophene core substituted with bromine and methyl groups, coupled with an acetoacetate moiety, making it a versatile scaffold for drug discovery and synthetic applications.

The structural configuration of 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid positions it as a valuable intermediate in the synthesis of biologically active molecules. The presence of the bromo and methyl substituents on the thiophene ring enhances its reactivity, allowing for further functionalization through cross-coupling reactions, nucleophilic substitutions, and other organic transformations. These properties make it particularly useful in the development of novel therapeutic agents targeting various diseases.

In recent years, there has been growing interest in thiophene-based compounds due to their broad spectrum of biological activities. Research has demonstrated that derivatives of thiophene can exhibit antimicrobial, anti-inflammatory, anticancer, and neuroprotective properties. The acetoacetate group in 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid further contributes to its pharmacological potential by serving as a precursor for β-keto esters, which are known to be pharmacologically active.

One of the most compelling aspects of 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid is its role in the synthesis of kinase inhibitors. Kinases are enzymes that play a crucial role in cell signaling pathways, and their dysregulation is associated with numerous diseases, including cancer. By leveraging the reactivity of the bromo and methyl groups, researchers have been able to develop novel kinase inhibitors that target specific pathways involved in disease progression. For instance, studies have shown that thiophene derivatives can inhibit tyrosine kinases, which are overactive in certain types of cancer.

The acetoacetate moiety in 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid also makes it a valuable building block for the synthesis of chiral compounds. Chirality is a fundamental aspect of many drugs, as enantiomers can exhibit different biological activities. By incorporating chiral auxiliaries or catalysts during the synthesis process, researchers can produce enantiomerically pure forms of this compound, which could lead to more effective and targeted therapies.

Recent advancements in computational chemistry have further enhanced the utility of 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid. Molecular modeling studies have helped researchers predict the binding affinities and interactions between this compound and its biological targets. These insights have been instrumental in optimizing drug candidates for better efficacy and reduced side effects. Additionally, virtual screening techniques have been employed to identify new derivatives with enhanced pharmacological properties.

The pharmaceutical industry has also been exploring the use of 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid in the development of personalized medicine approaches. By understanding individual genetic variations, researchers can tailor drug designs to match specific patient profiles. This approach holds promise for treating complex diseases such as Alzheimer's and Parkinson's by targeting unique molecular pathways.

In conclusion, 2-(4-bromo-5-methylthiophen-2-yl)-2-oxoacetic acid (CAS No. 569688-54-6) is a multifaceted compound with significant potential in pharmaceutical research and drug development. Its unique structural features, coupled with recent advancements in synthetic and computational chemistry, make it a cornerstone in the quest for novel therapeutic agents. As research continues to uncover new applications for this compound, its importance in medicinal chemistry is likely to grow even further.

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