methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 773278
• Molecular Formular: C24H26N2O5S2
• Molecular Mass: 486.60364
• Monoisotopic Mass: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)Cc1ccccc1O
• InChI: InChI=1S/C24H26N2O5S2/c1-15-10-16(2)12-18(11-15)25-33(29,30)24-22(23(28)31-3)19-8-9-26(14-21(19)32-24)13-17-6-4-5-7-20(17)27/h4-7,10-12,25,27H,8-9,13-14H2,1-3H3
• InChIKey: IUOHNFSIFJXHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-(2-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.422865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8109453
• LogD (pH = 7.4): 4.011483
• Log P: 3.971267
• Molar Refractivity: 129.4935 cm^3
• Polarizability: 50.14667 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.67
• LOG S: -4.25
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5