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

• ChemBase ID: 849431
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H18N2O4S2/c1-18(10-11-5-3-2-4-6-11)24(21,22)16-14(15(19)20)12-7-8-17-9-13(12)23-16/h2-6,17H,7-10H2,1H3,(H,19,20)
• InChIKey: ZGGJRPWGXFRKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3851222
• LogD (pH = 7.4): -0.473737
• Log P: -0.38593152
• Molar Refractivity: 92.4855 cm^3
• Polarizability: 36.21237 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.25
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4