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

• ChemBase ID: 341872
• Molecular Formular: C23H24N2O5S2
• Molecular Mass: 472.57706
• Monoisotopic Mass: 472.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)Cc1ccccc1O
• InChI: InChI=1S/C23H24N2O5S2/c1-15-6-5-8-17(12-15)24-32(28,29)23-21(22(27)30-2)18-10-11-25(14-20(18)31-23)13-16-7-3-4-9-19(16)26/h3-9,12,24,26H,10-11,13-14H2,1-2H3
• InChIKey: RTGKDKCOQAKUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.422322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2974327
• LogD (pH = 7.4): 3.4979897
• Log P: 3.457644
• Molar Refractivity: 124.4523 cm^3
• Polarizability: 48.3866 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: 4.17
• LOG S: -3.94
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5