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

• ChemBase ID: 313417
• Molecular Formular: C16H16N2O6S2
• Molecular Mass: 396.43804
• Monoisotopic Mass: 396.04497824
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O6S2/c19-15(20)14-10-3-4-17-7-13(10)25-16(14)26(21,22)18-6-9-1-2-11-12(5-9)24-8-23-11/h1-2,5,17-18H,3-4,6-8H2,(H,19,20)
• InChIKey: MQMXATHDJFNQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394413
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.98558426
• LogD (pH = 7.4): -1.0865197
• Log P: -0.98628265
• Molar Refractivity: 93.3557 cm^3
• Polarizability: 36.952965 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.0
• LOG S: -2.94
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4