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

• ChemBase ID: 95699
• Molecular Formular: C16H19F3N2O4S
• Molecular Mass: 392.3932696
• Monoisotopic Mass: 392.10176276
• SMILES: s1c(c(cc1C(C)(C)C)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)N)C(C)(C)C)/C(=O)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4S/c1-5-25-14(24)8(12(22)16(17,18)19)7-21-9-6-10(15(2,3)4)26-11(9)13(20)23/h6-7,21H,5H2,1-4H3,(H2,20,23)
• InChIKey: SJXBHQHKDJTWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998104
• PubChem SID: 162082348
• PubChem CID: 2780253

CALCULATED PROPERTIES

• Acid pKa: 10.147118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2530775
• LogD (pH = 7.4): 4.252349
• Log P: 4.2530866
• Molar Refractivity: 91.8312 cm^3
• Polarizability: 33.307503 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true