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

• ChemBase ID: 413533
• Molecular Formular: C24H30N2O5S2
• Molecular Mass: 490.6354
• Monoisotopic Mass: 490.15961407
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)CC1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-16-8-6-7-11-19(16)25-33(29,30)24-22(23(28)31-2)18-12-13-26(15-20(18)32-24)21(27)14-17-9-4-3-5-10-17/h6-8,11,17,25H,3-5,9-10,12-15H2,1-2H3
• InChIKey: UEOKKIOXKHKWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7077346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3871646
• LogD (pH = 7.4): 3.6864774
• Log P: 4.56697
• Molar Refractivity: 127.9073 cm^3
• Polarizability: 50.1392 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.55
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5