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

• ChemBase ID: 342415
• Molecular Formular: C20H19F3N2O5S2
• Molecular Mass: 488.5004696
• Monoisotopic Mass: 488.06874838
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1c(C(F)(F)F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S2/c1-30-18(27)16-13-8-9-25(17(26)12-4-2-3-5-14(12)20(21,22)23)10-15(13)31-19(16)32(28,29)24-11-6-7-11/h2-5,11,24H,6-10H2,1H3
• InChIKey: SRKKEXKFGNBBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6569157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2884035
• LogD (pH = 7.4): 3.1263554
• Log P: 3.291074
• Molar Refractivity: 111.1666 cm^3
• Polarizability: 42.14159 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: 3.49
• LOG S: -5.42
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4