methyl 2-(2-cyanoacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 36815
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C13H15N3O4S/c1-7-9(13(19)20-4)11(15-8(17)5-6-14)21-10(7)12(18)16(2)3/h5H2,1-4H3,(H,15,17)
• InChIKey: UBAQWQYIGCRMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-5-[(dimethylamino)-carbonyl]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03394772
• PubChem SID: 161000122
• PubChem CID: 3535538

CALCULATED PROPERTIES

• Acid pKa: 9.779142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7048799
• LogD (pH = 7.4): 1.7031816
• Log P: 1.7049016
• Molar Refractivity: 78.2325 cm^3
• Polarizability: 28.478863 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false