ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 243582
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)C(=O)NN
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN)sc(c1C)C
• InChI: InChI=1S/C11H15N3O4S/c1-4-18-11(17)7-5(2)6(3)19-10(7)13-8(15)9(16)14-12/h4,12H2,1-3H3,(H,13,15)(H,14,16)
• InChIKey: YHKWIAWYZPCADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate
• Synonyms: ethyl 2-{[hydrazino(oxo)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD06378268
• PubChem SID: 164299492
• PubChem CID: 2526133

CALCULATED PROPERTIES

• Acid pKa: 8.896307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.182734
• LogD (pH = 7.4): 2.170439
• Log P: 2.1831372
• Molar Refractivity: 72.1593 cm^3
• Polarizability: 26.476774 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%