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

• ChemBase ID: 476039
• Molecular Formular: C19H19F3N2O5S2
• Molecular Mass: 476.4897696
• Monoisotopic Mass: 476.06874838
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O5S2/c1-3-23-31(27,28)18-15(17(26)29-2)13-8-9-24(10-14(13)30-18)16(25)11-4-6-12(7-5-11)19(20,21)22/h4-7,23H,3,8-10H2,1-2H3
• InChIKey: FFUQPIATEHXFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.667895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1797132
• LogD (pH = 7.4): 3.0208344
• Log P: 3.1823175
• Molar Refractivity: 108.704 cm^3
• Polarizability: 41.02716 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: 3.67
• LOG S: -5.57
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3