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

• ChemBase ID: 388637
• Molecular Formular: C23H30N2O5S2
• Molecular Mass: 478.6247
• Monoisotopic Mass: 478.15961407
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)O)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H30N2O5S2/c1-30-22(27)21-19-11-12-25(14-17-7-9-18(26)10-8-17)15-20(19)31-23(21)32(28,29)24-13-16-5-3-2-4-6-16/h7-10,16,24,26H,2-6,11-15H2,1H3
• InChIKey: RBDDLYWPNFGYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7090473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9649084
• LogD (pH = 7.4): 4.239351
• Log P: 4.3092465
• Molar Refractivity: 125.3785 cm^3
• Polarizability: 49.2077 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.67
• LOG S: -4.79
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6