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

• ChemBase ID: 758222
• Molecular Formular: C23H28N2O5S2
• Molecular Mass: 476.60882
• Monoisotopic Mass: 476.14396401
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1ccc(cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-15-8-10-16(11-9-15)21(26)25-13-12-18-19(14-25)31-23(20(18)22(27)30-2)32(28,29)24-17-6-4-3-5-7-17/h8-11,17,24H,3-7,12-14H2,1-2H3
• InChIKey: LFMDPSMUUFFAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.656922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2576823
• LogD (pH = 7.4): 4.095636
• Log P: 4.260353
• Molar Refractivity: 124.0371 cm^3
• Polarizability: 48.10145 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.65
• LOG S: -5.56
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4