Cas no 123252-98-2 (Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester)

Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester structure
123252-98-2 structure
Product Name:Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester
CAS No:123252-98-2
MF:C18H16ClN3O7S2
MW:485.91854095459
CID:196363
PubChem ID:3078934
Update Time:2025-04-19

Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester Chemical and Physical Properties

Names and Identifiers

    • Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester
    • 4-O-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 1-O-methyl butanedioate
    • Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl e
    • Butanedioic acid, 6-chloro-2-methyl-3-((2-pyridinylamino)carbonyl)-2H-thieno(2,3-e)-1,2-thiazin-4-yl methyl ester, S,S-dioxide
    • DTXSID50153914
    • 123252-98-2
    • Inchi： 1S/C18H16ClN3O7S2/c1-22-15(18(25)21-12-5-3-4-8-20-12)16(29-14(24)7-6-13(23)28-2)17-10(31(22,26)27)9-11(19)30-17/h3-5,8-9H,6-7H2,1-2H3,(H,20,21,25)
    • InChI Key： LNHOLXKFXQSWDT-UHFFFAOYSA-N
    • SMILES： ClC1=CC2=C(C(=C(C(NC3C=CC=CN=3)=O)N(C)S2(=O)=O)OC(CCC(=O)OC)=O)S1

Computed Properties

  • Exact Mass: 485.01198
  • Monoisotopic Mass: 485.012
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 8
  • Complexity: 874
  • 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: 1.4
  • Topological Polar Surface Area: 169?2

Experimental Properties

  • Density: 1.61
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.663
  • PSA: 131.97

Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester Related Literature

123252-98-2 (Butanedioic acid,1-[6-chloro-2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-thieno[2,3-e]-1,2-thiazin-4-yl]4-methyl ester) Related Products

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