ethyl 5-carbamoyl-2-(2-cyanoacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 36831
• Molecular Formular: C12H13N3O4S
• Molecular Mass: 295.31432
• Monoisotopic Mass: 295.06267691
• SMILES: c1(c(c(c(C(=O)N)s1)C)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)N
• InChI: InChI=1S/C12H13N3O4S/c1-3-19-12(18)8-6(2)9(10(14)17)20-11(8)15-7(16)4-5-13/h3-4H2,1-2H3,(H2,14,17)(H,15,16)
• InChIKey: NTAAVOIQSPRTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03757177
• PubChem SID: 161000138
• PubChem CID: 3293674

CALCULATED PROPERTIES

• Acid pKa: 9.783255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.614336
• LogD (pH = 7.4): 1.6126548
• Log P: 1.6143575
• Molar Refractivity: 73.1877 cm^3
• Polarizability: 26.663424 Å^3
• Polar Surface Area: 122.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false