2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 36837
• Molecular Formular: C12H12N2O5S
• Molecular Mass: 296.29908
• Monoisotopic Mass: 296.04669249
• SMILES: c1(c(c(c(C(=O)OC)s1)C)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C12H12N2O5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4H2,1-3H3,(H,14,15)
• InChIKey: JIXXBHAUOPJKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: Dimethyl 5-[(cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD03757206
• PubChem SID: 161000144
• PubChem CID: 4073478

CALCULATED PROPERTIES

• Acid pKa: 9.7167845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.410361
• LogD (pH = 7.4): 2.4084013
• Log P: 2.410386
• Molar Refractivity: 71.386 cm^3
• Polarizability: 26.436632 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false