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

• ChemBase ID: 699448
• Molecular Formular: C23H24N2O4S2
• Molecular Mass: 456.57766
• Monoisotopic Mass: 456.11774926
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H24N2O4S2/c1-16-8-6-7-9-17(16)14-25-13-12-19-20(15-25)30-23(21(19)22(26)29-2)31(27,28)24-18-10-4-3-5-11-18/h3-11,24H,12-15H2,1-2H3
• InChIKey: KFBWIWYZCIKBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2-methylphenyl)methyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2-methylphenyl)methyl]-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(anilinosulfonyl)-6-(2-methylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.379333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8032086
• LogD (pH = 7.4): 3.8518796
• Log P: 3.9299412
• Molar Refractivity: 122.4714 cm^3
• Polarizability: 47.75914 Å^3
• Polar Surface Area: 75.71 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: 4.79
• LOG S: -3.85
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5