5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxamide

• ChemBase ID: 27060
• Molecular Formular: C9H8ClN3O2S
• Molecular Mass: 257.69672
• Monoisotopic Mass: 257.00257519
• SMILES: c1(c(c(c(s1)C(=O)N)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C(=O)N
• InChI: InChI=1S/C9H8ClN3O2S/c1-4-5(3-11)9(13-6(14)2-10)16-7(4)8(12)15/h2H2,1H3,(H2,12,15)(H,13,14)
• InChIKey: JPZHZEMEHBOHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08593588
• PubChem SID: 160990367
• PubChem CID: 16640623

CALCULATED PROPERTIES

• Acid pKa: 9.954749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0473207
• LogD (pH = 7.4): 1.0461872
• Log P: 1.0473353
• Molar Refractivity: 61.5652 cm^3
• Polarizability: 22.371212 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false