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

• ChemBase ID: 665834
• Molecular Formular: C23H23FN2O5S2
• Molecular Mass: 490.5675232
• Monoisotopic Mass: 490.10324207
• SMILES: c1(c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)Cc1ccccc1O
• InChI: InChI=1S/C23H23FN2O5S2/c1-31-22(28)21-18-9-10-26(13-16-6-2-3-8-19(16)27)14-20(18)32-23(21)33(29,30)25-12-15-5-4-7-17(24)11-15/h2-8,11,25,27H,9-10,12-14H2,1H3
• InChIKey: WRWYSQSQOVNXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.690641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0984206
• LogD (pH = 7.4): 3.9237437
• Log P: 3.9493663
• Molar Refractivity: 124.4625 cm^3
• Polarizability: 48.185158 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: 3.93
• LOG S: -4.44
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6