methyl 6-(4-phenylbutanoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 552292
• Molecular Formular: C25H26N2O5S2
• Molecular Mass: 498.61434
• Monoisotopic Mass: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)CCCc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-20-15-16-27(22(28)14-8-11-18-9-4-2-5-10-18)17-21(20)33-25(23)34(30,31)26-19-12-6-3-7-13-19/h2-7,9-10,12-13,26H,8,11,14-17H2,1H3
• InChIKey: PPOVYSXBRAUQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-phenylbutanoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-phenylbutanoyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(anilinosulfonyl)-6-(4-phenylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6928596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2903624
• LogD (pH = 7.4): 3.5925043
• Log P: 4.474922
• Molar Refractivity: 131.0127 cm^3
• Polarizability: 51.30724 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -5.49
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7