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

• ChemBase ID: 27061
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: c1(c(c(c(s1)C(=O)N(CC)CC)C)C#N)NC(=O)CCl
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C#N)NC(=O)CCl)CC
• InChI: InChI=1S/C13H16ClN3O2S/c1-4-17(5-2)13(19)11-8(3)9(7-15)12(20-11)16-10(18)6-14/h4-6H2,1-3H3,(H,16,18)
• InChIKey: SWPRIXPIZXWJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03363526
• PubChem SID: 160990368
• PubChem CID: 4992952

CALCULATED PROPERTIES

• Acid pKa: 9.949027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2082884
• LogD (pH = 7.4): 2.2071393
• Log P: 2.2083032
• Molar Refractivity: 80.8558 cm^3
• Polarizability: 29.637331 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false