2-(2-chloroacetamido)thiophene-3-carboxamide

• ChemBase ID: 27075
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sccc1C(=O)N
• InChI: InChI=1S/C7H7ClN2O2S/c8-3-5(11)10-7-4(6(9)12)1-2-13-7/h1-2H,3H2,(H2,9,12)(H,10,11)
• InChIKey: CLFJNLMGYISWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)thiophene-3-carboxamide
• Synonyms: 2-[(Chloroacetyl)amino]thiophene-3-carboxamide; 2-[(2-chloroacetyl)amino]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD00113005
• PubChem SID: 160990382
• PubChem CID: 736609

CALCULATED PROPERTIES

• Acid pKa: 10.089714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1953676
• LogD (pH = 7.4): 1.1945362
• Log P: 1.1953782
• Molar Refractivity: 51.0183 cm^3
• Polarizability: 18.755983 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.726

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%