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

• ChemBase ID: 863168
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: c1(S(=O)(=O)NC(CCc2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-12(7-8-13-5-3-2-4-6-13)20-26(23,24)18-16(17(21)22)14-9-10-19-11-15(14)25-18/h2-6,12,19-20H,7-11H2,1H3,(H,21,22)
• InChIKey: SVTAJHGGUWAVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394566
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5409868
• LogD (pH = 7.4): 0.44024032
• Log P: 0.5402864
• Molar Refractivity: 101.3636 cm^3
• Polarizability: 39.877216 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.33
• LOG S: -4.07
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6