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

• ChemBase ID: 27077
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: c1(c(c(c(s1)C)CC)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N)CC)C
• InChI: InChI=1S/C10H13ClN2O2S/c1-3-6-5(2)16-10(8(6)9(12)15)13-7(14)4-11/h3-4H2,1-2H3,(H2,12,15)(H,13,14)
• InChIKey: ZFRLIKGRVLJSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03380901
• PubChem SID: 160990384
• PubChem CID: 4192625

CALCULATED PROPERTIES

• Acid pKa: 10.201316
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7992208
• LogD (pH = 7.4): 2.7985778
• Log P: 2.7992291
• Molar Refractivity: 65.7168 cm^3
• Polarizability: 24.043957 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false