methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 36863
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(c(NC(=O)CC#N)sc(c1C)C)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C
• InChI: InChI=1S/C11H12N2O3S/c1-6-7(2)17-10(9(6)11(15)16-3)13-8(14)4-5-12/h4H2,1-3H3,(H,13,14)
• InChIKey: FTSDQWUIWYOWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03387850
• PubChem SID: 161000170
• PubChem CID: 4421593

CALCULATED PROPERTIES

• Acid pKa: 10.059142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.920319
• LogD (pH = 7.4): 2.919427
• Log P: 2.9203305
• Molar Refractivity: 64.6329 cm^3
• Polarizability: 23.635532 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false