2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxamide

• ChemBase ID: 27074
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: c1(c(c(c(s1)C)C)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N)C)C
• InChI: InChI=1S/C9H11ClN2O2S/c1-4-5(2)15-9(7(4)8(11)14)12-6(13)3-10/h3H2,1-2H3,(H2,11,14)(H,12,13)
• InChIKey: GJBUPLMJCBBJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01355935
• PubChem SID: 160990381
• PubChem CID: 4575516

CALCULATED PROPERTIES

• Acid pKa: 10.2026005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3546522
• LogD (pH = 7.4): 2.3540108
• Log P: 2.3546605
• Molar Refractivity: 61.1158 cm^3
• Polarizability: 22.227694 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false