methyl 2-(cyclopentylsulfamoyl)-6-[(3-fluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 372177
• Molecular Formular: C21H25FN2O4S2
• Molecular Mass: 452.5626032
• Monoisotopic Mass: 452.12397751
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O4S2/c1-28-20(25)19-17-9-10-24(12-14-5-4-6-15(22)11-14)13-18(17)29-21(19)30(26,27)23-16-7-2-3-8-16/h4-6,11,16,23H,2-3,7-10,12-13H2,1H3
• InChIKey: UHTWQQQZKCCFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7046065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7972953
• LogD (pH = 7.4): 3.9312925
• Log P: 4.088469
• Molar Refractivity: 114.2822 cm^3
• Polarizability: 44.62754 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: 4.3
• LOG S: -4.07
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5