methyl 6-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 460563
• Molecular Formular: C23H32N2O6S2
• Molecular Mass: 496.63998
• Monoisotopic Mass: 496.17017875
• SMILES: c1(c(c2c(s1)CN(Cc1cc(OCCO)ccc1)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCC(C)C
• InChI: InChI=1S/C23H32N2O6S2/c1-16(2)7-9-24-33(28,29)23-21(22(27)30-3)19-8-10-25(15-20(19)32-23)14-17-5-4-6-18(13-17)31-12-11-26/h4-6,13,16,24,26H,7-12,14-15H2,1-3H3
• InChIKey: JKGNWTMNVQGXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7174764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8964264
• LogD (pH = 7.4): 3.1947706
• Log P: 3.2614136
• Molar Refractivity: 128.8303 cm^3
• Polarizability: 50.64734 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.71
• LOG S: -3.98
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9