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

• ChemBase ID: 27035
• Molecular Formular: C11H12ClN3O2S
• Molecular Mass: 285.74988
• Monoisotopic Mass: 285.03387532
• SMILES: c1(c(c(c(s1)C(=O)N(C)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(C)C
• InChI: InChI=1S/C11H12ClN3O2S/c1-6-7(5-13)10(14-8(16)4-12)18-9(6)11(17)15(2)3/h4H2,1-3H3,(H,14,16)
• InChIKey: DKINPNZIIWKALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08593456
• PubChem SID: 160990342
• PubChem CID: 16640621

CALCULATED PROPERTIES

• Acid pKa: 9.949739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4946727
• LogD (pH = 7.4): 1.4935254
• Log P: 1.4946873
• Molar Refractivity: 71.3586 cm^3
• Polarizability: 25.997656 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false