2-[(1,3-thiazol-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 630751
• Molecular Formular: C12H13N3O4S3
• Molecular Mass: 359.44432
• Monoisotopic Mass: 359.00681891
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nccs1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1nccs1
• InChI: InChI=1S/C12H13N3O4S3/c16-11(17)10-7-1-2-13-5-8(7)21-12(10)22(18,19)15-6-9-14-3-4-20-9/h3-4,13,15H,1-2,5-6H2,(H,16,17)
• InChIKey: RXVXZRVQDIXMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.924311
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8770356
• LogD (pH = 7.4): -1.9780743
• Log P: -1.8781363
• Molar Refractivity: 82.1242 cm^3
• Polarizability: 32.331688 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.39
• LOG S: -2.15
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4