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

• ChemBase ID: 36839
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: c1(c(c(c(C(=O)OCC)s1)C)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)OCC
• InChI: InChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
• InChIKey: VUDYKUBUYUZITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03757173
• PubChem SID: 161000146
• PubChem CID: 5070990

CALCULATED PROPERTIES

• Acid pKa: 9.715822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.123977
• LogD (pH = 7.4): 3.1220129
• Log P: 3.124002
• Molar Refractivity: 80.8832 cm^3
• Polarizability: 30.067255 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false