5-(2-chloroacetyl)thiophene-3-carboxamide

• ChemBase ID: 262409
• Molecular Formular: C7H6ClNO2S
• Molecular Mass: 203.64604
• Monoisotopic Mass: 202.98077712
• SMILES: c1(cc(sc1)C(=O)CCl)C(=O)N
• Canonical SMILES: NC(=O)c1cc(sc1)C(=O)CCl
• InChI: InChI=1S/C7H6ClNO2S/c8-2-5(10)6-1-4(3-12-6)7(9)11/h1,3H,2H2,(H2,9,11)
• InChIKey: KGUQAJBLFNRQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-(2-chloroacetyl)thiophene-3-carboxamide
• Synonyms: 5-(2-chloroacetyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD12913155
• PubChem SID: 164318319
• PubChem CID: 45792063

CALCULATED PROPERTIES

• Acid pKa: 13.587152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8317588
• LogD (pH = 7.4): 0.83175886
• Log P: 0.8317588
• Molar Refractivity: 47.1823 cm^3
• Polarizability: 17.584211 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%