methyl 2-(ethylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 866236
• Molecular Formular: C19H21F3N2O4S2
• Molecular Mass: 462.5062496
• Monoisotopic Mass: 462.08948382
• SMILES: c1(c(c2c(s1)CN(Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4S2/c1-3-23-30(26,27)18-16(17(25)28-2)14-7-8-24(11-15(14)29-18)10-12-5-4-6-13(9-12)19(20,21)22/h4-6,9,23H,3,7-8,10-11H2,1-2H3
• InChIKey: NDYGGAPIAYVDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(ethylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(ethylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(ethylamino)sulfonyl]-6-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.714884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.581159
• LogD (pH = 7.4): 3.6726942
• Log P: 3.8257217
• Molar Refractivity: 108.3749 cm^3
• Polarizability: 41.329765 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.09
• LOG S: -4.32
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4