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

• ChemBase ID: 36844
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C(=O)OC)C)C(=O)N(CC)CC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(CC)CC
• InChI: InChI=1S/C15H19N3O4S/c1-5-18(6-2)14(20)12-9(3)11(15(21)22-4)13(23-12)17-10(19)7-8-16/h5-7H2,1-4H3,(H,17,19)
• InChIKey: JWBGROIRSOORKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03757168
• PubChem SID: 161000151
• PubChem CID: 3430770

CALCULATED PROPERTIES

• Acid pKa: 9.778467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4184957
• LogD (pH = 7.4): 2.4167948
• Log P: 2.4185176
• Molar Refractivity: 87.7297 cm^3
• Polarizability: 32.118366 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false