methyl 3-{2-[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]hydrazin-1-yl}-4-methylthiophene-2-carboxylate

• ChemBase ID: 95777
• Molecular Formular: C14H15F3N2O5S
• Molecular Mass: 380.3395096
• Monoisotopic Mass: 380.06537725
• SMILES: s1c(c(c(c1)C)NN/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/NNc1c(C)csc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O5S/c1-4-24-12(21)8(11(20)14(15,16)17)5-18-19-9-7(2)6-25-10(9)13(22)23-3/h5-6,18-19H,4H2,1-3H3
• InChIKey: FBUHZQYXAOYNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]hydrazin-1-yl}-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{2-[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]hydrazin-1-yl}-4-methylthiophene-2-carboxylate
• Synonyms: methyl 3-{2-[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]hydrazino}-4-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09998114
• PubChem SID: 162082426
• PubChem CID: 2780375

CALCULATED PROPERTIES

• Acid pKa: 18.073618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.368165
• LogD (pH = 7.4): 4.3841696
• Log P: 4.3843894
• Molar Refractivity: 95.2097 cm^3
• Polarizability: 30.660645 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true