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

• ChemBase ID: 841381
• Molecular Formular: C16H17FN2O4S2
• Molecular Mass: 384.4455832
• Monoisotopic Mass: 384.06137725
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H17FN2O4S2/c1-9-6-10(2-3-12(9)17)7-19-25(22,23)16-14(15(20)21)11-4-5-18-8-13(11)24-16/h2-3,6,18-19H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: PBGXUARFJHOZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394413
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.04730563
• LogD (pH = 7.4): -0.053629655
• Log P: 0.046607204
• Molar Refractivity: 92.8464 cm^3
• Polarizability: 35.898 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.65
• LOG S: -3.41
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4