ethyl 2,4-dioxo-3-(2-phenylhydrazin-1-ylidene)-4-(thiophen-2-yl)butanoate

• ChemBase ID: 86627
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1ccccc1)/C(=O)c1cccs1
• InChI: InChI=1S/C16H14N2O4S/c1-2-22-16(21)15(20)13(14(19)12-9-6-10-23-12)18-17-11-7-4-3-5-8-11/h3-10,17H,2H2,1H3
• InChIKey: JFBYLNDVWHLQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-3-(2-phenylhydrazin-1-ylidene)-4-(thiophen-2-yl)butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-3-(2-phenylhydrazin-1-ylidene)-4-(thiophen-2-yl)butanoate
• Synonyms: ethyl 2,4-dioxo-3-(2-phenylhydrazono)-4-(2-thienyl)butanoate

Database IDs

• MDL Number: MFCD00203390
• PubChem SID: 162073743
• PubChem CID: 5866986

CALCULATED PROPERTIES

• Acid pKa: 9.756227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8326845
• LogD (pH = 7.4): 4.830835
• Log P: 4.8327084
• Molar Refractivity: 87.093 cm^3
• Polarizability: 32.455887 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true