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

• ChemBase ID: 36915
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c1(c(c(c(C)s1)C)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C
• InChI: InChI=1S/C12H14N2O3S/c1-4-17-12(16)10-7(2)8(3)18-11(10)14-9(15)5-6-13/h4-5H2,1-3H3,(H,14,15)
• InChIKey: LYRZSPUDELNYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02323196
• PubChem SID: 161000222
• PubChem CID: 693170

CALCULATED PROPERTIES

• Acid pKa: 8.484458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2766898
• LogD (pH = 7.4): 3.2428453
• Log P: 3.2771385
• Molar Refractivity: 69.3815 cm^3
• Polarizability: 25.457779 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.082

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%