5-(2-chloroacetyl)-N,N-dimethylthiophene-3-carboxamide

• ChemBase ID: 265751
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: c1(C(=O)N(C)C)cc(sc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1scc(c1)C(=O)N(C)C
• InChI: InChI=1S/C9H10ClNO2S/c1-11(2)9(13)6-3-8(14-5-6)7(12)4-10/h3,5H,4H2,1-2H3
• InChIKey: DPXQZHHTRROBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-N,N-dimethylthiophene-3-carboxamide
• IUPAC Traditional name: 5-(2-chloroacetyl)-N,N-dimethylthiophene-3-carboxamide
• Synonyms: 5-(2-chloroacetyl)-N,N-dimethylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD14705842
• PubChem SID: 164321661
• PubChem CID: 47002507

CALCULATED PROPERTIES

• Acid pKa: 14.035364
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2791109
• LogD (pH = 7.4): 1.2791108
• Log P: 1.2791109
• Molar Refractivity: 56.9757 cm^3
• Polarizability: 21.211754 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.149

Product Information

• Purity: 95%