N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}acetamide

• ChemBase ID: 250889
• Molecular Formular: C10H12ClNO2S
• Molecular Mass: 245.72578
• Monoisotopic Mass: 245.02772731
• SMILES: c1(sc(cc1)CCNC(=O)C)C(=O)CCl
• Canonical SMILES: CC(=O)NCCc1ccc(s1)C(=O)CCl
• InChI: InChI=1S/C10H12ClNO2S/c1-7(13)12-5-4-8-2-3-10(15-8)9(14)6-11/h2-3H,4-6H2,1H3,(H,12,13)
• InChIKey: DZEALSULQGZRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}acetamide
• Synonyms: N-{2-[5-(2-chloroacetyl)thien-2-yl]ethyl}acetamide

Database IDs

• MDL Number: MFCD07692296
• PubChem SID: 164306799
• PubChem CID: 7131623

CALCULATED PROPERTIES

• Acid pKa: 14.022352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3468341
• LogD (pH = 7.4): 1.3468341
• Log P: 1.3468342
• Molar Refractivity: 60.6706 cm^3
• Polarizability: 23.223879 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.347

Product Information

• Purity: 95%