methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 567082
• Molecular Formular: C22H23FN2O5S2
• Molecular Mass: 478.5568232
• Monoisotopic Mass: 478.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H23FN2O5S2/c1-30-21(27)19-17-10-11-25(20(26)15-4-2-3-5-15)13-18(17)31-22(19)32(28,29)24-12-14-6-8-16(23)9-7-14/h4,6-9,24H,2-3,5,10-13H2,1H3
• InChIKey: HHEPOOUPDZZAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(1-cyclopenten-1-ylcarbonyl)-2-{[(4-fluorobenzyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4772856
• LogD (pH = 7.4): 3.3140264
• Log P: 3.4799829
• Molar Refractivity: 119.6173 cm^3
• Polarizability: 46.043438 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.28
• LOG S: -5.97
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5