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

• ChemBase ID: 602545
• Molecular Formular: C25H26N2O4S2
• Molecular Mass: 482.61494
• Monoisotopic Mass: 482.13339932
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(CC2)Cc1ccc(c2ccccc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O4S2/c1-31-24(28)23-21-13-14-27(16-22(21)32-25(23)33(29,30)26-20-11-12-20)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,26H,11-16H2,1H3
• InChIKey: LICMLQGDTYVRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopropylsulfamoyl)-6-[(4-phenylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopropylsulfamoyl)-6-[(4-phenylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(4-biphenylylmethyl)-2-[(cyclopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7129316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0430555
• LogD (pH = 7.4): 4.5322976
• Log P: 4.587677
• Molar Refractivity: 130.0 cm^3
• Polarizability: 52.12529 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.92
• LOG S: -5.16
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6