2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxo-3-(thiophen-2-yl)propanal

• ChemBase ID: 82226
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: N(=C(\C(=O)c1cccs1)/C=O)/Nc1ccc(cc1)OC
• Canonical SMILES: O=C/C(=N\Nc1ccc(cc1)OC)/C(=O)c1cccs1
• InChI: InChI=1S/C14H12N2O3S/c1-19-11-6-4-10(5-7-11)15-16-12(9-17)14(18)13-3-2-8-20-13/h2-9,15H,1H3
• InChIKey: UGVYPNCFEJCYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxo-3-(thiophen-2-yl)propanal
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxo-3-(thiophen-2-yl)propanal
• Synonyms: 2-[2-(4-methoxyphenyl)hydrazono]-3-oxo-3-(2-thienyl)propanal

Database IDs

• MDL Number: MFCD00975083
• PubChem SID: 162069345
• PubChem CID: 5399073

CALCULATED PROPERTIES

• Acid pKa: 11.803014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7798579
• LogD (pH = 7.4): 3.7798414
• Log P: 3.7798584
• Molar Refractivity: 77.7539 cm^3
• Polarizability: 28.65763 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true