4-cyano-5-(2-cyanoacetamido)-N,N,3-trimethylthiophene-2-carboxamide

• ChemBase ID: 36902
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C#N)C)C(=O)N(C)C
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(C)C
• InChI: InChI=1S/C12H12N4O2S/c1-7-8(6-14)11(15-9(17)4-5-13)19-10(7)12(18)16(2)3/h4H2,1-3H3,(H,15,17)
• InChIKey: RPYIJKCWDWKRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-5-(2-cyanoacetamido)-N,N,3-trimethylthiophene-2-carboxamide
• IUPAC Traditional name: 4-cyano-5-(2-cyanoacetamido)-N,N,3-trimethylthiophene-2-carboxamide
• Synonyms: 4-Cyano-5-[(cyanoacetyl)amino]-N,N,3-trimethylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD04054576
• PubChem SID: 161000209
• PubChem CID: 17371230

CALCULATED PROPERTIES

• Acid pKa: 9.957811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9075064
• LogD (pH = 7.4): 0.9063792
• Log P: 0.90752083
• Molar Refractivity: 71.9288 cm^3
• Polarizability: 25.817553 Å^3
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false