2-[(pyridin-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 635974
• Molecular Formular: C13H13N3O4S2
• Molecular Mass: 339.39002
• Monoisotopic Mass: 339.03474791
• SMILES: c1(S(=O)(=O)Nc2cnccc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C13H13N3O4S2/c17-12(18)11-9-3-5-15-7-10(9)21-13(11)22(19,20)16-8-2-1-4-14-6-8/h1-2,4,6,15-16H,3,5,7H2,(H,17,18)
• InChIKey: DHYWXBFUBNGDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(pyridin-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(pyridin-3-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7030232
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9110683
• LogD (pH = 7.4): -2.5919573
• Log P: -1.8937542
• Molar Refractivity: 80.5969 cm^3
• Polarizability: 31.708035 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.43
• LOG S: -2.04
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 3