methyl 6-(3,4-dimethylbenzoyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 687043
• Molecular Formular: C25H26N2O5S2
• Molecular Mass: 498.61434
• Monoisotopic Mass: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)c1cc(c(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H26N2O5S2/c1-15-9-10-18(13-17(15)3)23(28)27-12-11-19-21(14-27)33-25(22(19)24(29)32-4)34(30,31)26-20-8-6-5-7-16(20)2/h5-10,13,26H,11-12,14H2,1-4H3
• InChIKey: AZNAABVMVHOIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7077327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9660773
• LogD (pH = 7.4): 4.265391
• Log P: 5.1458836
• Molar Refractivity: 132.8829 cm^3
• Polarizability: 50.8704 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -6.02
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4