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

• ChemBase ID: 770413
• Molecular Formular: C21H25FN2O4S2
• Molecular Mass: 452.5626032
• Monoisotopic Mass: 452.12397751
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCCC1)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C21H25FN2O4S2/c1-28-20(25)19-17-10-11-24(16-4-2-3-5-16)13-18(17)29-21(19)30(26,27)23-12-14-6-8-15(22)9-7-14/h6-9,16,23H,2-5,10-13H2,1H3
• InChIKey: GFMFBROLVHSSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.739635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9259727
• LogD (pH = 7.4): 3.8649368
• Log P: 3.8617754
• Molar Refractivity: 114.2822 cm^3
• Polarizability: 44.627403 Å^3
• Polar Surface Area: 75.71 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: 4.6
• LOG S: -4.69
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5