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

• ChemBase ID: 610384
• Molecular Formular: C24H30N2O5S2
• Molecular Mass: 490.6354
• Monoisotopic Mass: 490.15961407
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O5S2/c1-16-7-6-8-17(13-16)14-21(27)26-12-11-19-20(15-26)32-24(22(19)23(28)31-2)33(29,30)25-18-9-4-3-5-10-18/h6-8,13,18,25H,3-5,9-12,14-15H2,1-2H3
• InChIKey: MAMRWKXGPGXKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclohexylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclohexylamino)sulfonyl]-6-[(3-methylphenyl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.656933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.237848
• LogD (pH = 7.4): 4.0758047
• Log P: 4.240518
• Molar Refractivity: 128.0885 cm^3
• Polarizability: 50.14289 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: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -5.6
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5