2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 734875
• Molecular Formular: C14H17N3O4S3
• Molecular Mass: 387.49748
• Monoisotopic Mass: 387.03811904
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H17N3O4S3/c1-2-8-7-22-11(17-8)6-16-24(20,21)14-12(13(18)19)9-3-4-15-5-10(9)23-14/h7,15-16H,2-6H2,1H3,(H,18,19)
• InChIKey: SUSBYYQTHGCOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8924742
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0450696
• LogD (pH = 7.4): -1.146175
• Log P: -1.0460238
• Molar Refractivity: 91.3426 cm^3
• Polarizability: 35.888012 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.38
• LOG S: -3.2
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 5