ethyl 2-{[(2-acetyl-5-tert-butylthiophen-3-yl)amino]methylidene}-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 95698
• Molecular Formular: C17H20F3NO4S
• Molecular Mass: 391.4052096
• Monoisotopic Mass: 391.10651379
• SMILES: s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1C(C)(C)C)C(=O)C
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)C)C(C)(C)C)/C(=O)C(F)(F)F
• InChI: InChI=1S/C17H20F3NO4S/c1-6-25-15(24)10(14(23)17(18,19)20)8-21-11-7-12(16(3,4)5)26-13(11)9(2)22/h7-8,21H,6H2,1-5H3
• InChIKey: SQRRGJJUDPOZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2-acetyl-5-tert-butylthiophen-3-yl)amino]methylidene}-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-{[(2-acetyl-5-tert-butylthiophen-3-yl)amino]methylidene}-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: ethyl 3-{[2-acetyl-5-(tert-butyl)-3-thienyl]amino}-2-(2,2,2-trifluoroacetyl)acrylate

Database IDs

• MDL Number: MFCD00106297
• PubChem SID: 162082347
• PubChem CID: 5939648

CALCULATED PROPERTIES

• Acid pKa: 10.1640625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.960085
• LogD (pH = 7.4): 4.959384
• Log P: 4.960094
• Molar Refractivity: 93.1556 cm^3
• Polarizability: 34.114567 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true