methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 794073
• Molecular Formular: C24H28N2O5S2
• Molecular Mass: 488.61952
• Monoisotopic Mass: 488.14396401
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O5S2/c1-31-21(27)20-18-11-14-26(23(28)24(12-13-24)16-7-3-2-4-8-16)15-19(18)32-22(20)33(29,30)25-17-9-5-6-10-17/h2-4,7-8,17,25H,5-6,9-15H2,1H3
• InChIKey: NNDZCPBIGXEKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopentylamino)sulfonyl]-6-[(1-phenylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6569324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9151325
• LogD (pH = 7.4): 3.7530892
• Log P: 3.917803
• Molar Refractivity: 125.7196 cm^3
• Polarizability: 49.49963 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: 3.27
• LOG S: -4.98
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5