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

• ChemBase ID: 36847
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(c(c(c(C(=O)N(CC)CC)s1)C)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(CC)CC
• InChI: InChI=1S/C14H16N4O2S/c1-4-18(5-2)14(20)12-9(3)10(8-16)13(21-12)17-11(19)6-7-15/h4-6H2,1-3H3,(H,17,19)
• InChIKey: VBGUBNMLZTVULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01358310
• PubChem SID: 161000154
• PubChem CID: 4489302

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.957107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6211222
• LogD (pH = 7.4): 1.6199933
• Log P: 1.6211368
• Molar Refractivity: 81.426 cm^3
• Polarizability: 29.464722 Å^3
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false