ethyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 95707
• Molecular Formular: C17H15F3N2O5S
• Molecular Mass: 416.3716096
• Monoisotopic Mass: 416.06537725
• SMILES: s1c(c(c2c1nccc2)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1c(sc2c1cccn2)C(=O)OCC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O5S/c1-3-26-15(24)10(13(23)17(18,19)20)8-22-11-9-6-5-7-21-14(9)28-12(11)16(25)27-4-2/h5-8,22H,3-4H2,1-2H3
• InChIKey: VMEAYHYSVTXORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 3-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}thieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD09998109
• PubChem SID: 162082356
• PubChem CID: 2780265

CALCULATED PROPERTIES

• Acid pKa: 9.769245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3305774
• LogD (pH = 7.4): 4.3288484
• Log P: 4.330608
• Molar Refractivity: 95.1067 cm^3
• Polarizability: 35.38866 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true