N-(2-chloroacetyl)thiophene-2-carboxamide

• ChemBase ID: 242929
• Molecular Formular: C7H6ClNO2S
• Molecular Mass: 203.64604
• Monoisotopic Mass: 202.98077712
• SMILES: C(=O)(NC(=O)CCl)c1sccc1
• Canonical SMILES: ClCC(=O)NC(=O)c1cccs1
• InChI: InChI=1S/C7H6ClNO2S/c8-4-6(10)9-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11)
• InChIKey: SEVMTELZHRDRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373479
• PubChem SID: 164298839
• PubChem CID: 2535096

CALCULATED PROPERTIES

• Acid pKa: 8.774975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2624267
• LogD (pH = 7.4): 1.244924
• Log P: 1.2627196
• Molar Refractivity: 46.3454 cm^3
• Polarizability: 17.592836 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%