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

• ChemBase ID: 691292
• Molecular Formular: C23H31N3O5S2
• Molecular Mass: 493.63934
• Monoisotopic Mass: 493.17051311
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(NC(=O)C)cc1)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H31N3O5S2/c1-15(2)9-11-24-33(29,30)23-21(22(28)31-4)19-10-12-26(14-20(19)32-23)13-17-5-7-18(8-6-17)25-16(3)27/h5-8,15,24H,9-14H2,1-4H3,(H,25,27)
• InChIKey: PDVCKNUUILODAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7179093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9613304
• LogD (pH = 7.4): 3.2794883
• Log P: 3.34507
• Molar Refractivity: 130.9378 cm^3
• Polarizability: 50.537308 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.69
• LOG S: -4.9
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7