2-chloro-N-[(4-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase ID: 249746
• Molecular Formular: C14H14ClNOS
• Molecular Mass: 279.78506
• Monoisotopic Mass: 279.04846275
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)C)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C14H14ClNOS/c1-10-4-6-11(7-5-10)14(16-13(17)9-15)12-3-2-8-18-12/h2-8,14H,9H2,1H3,(H,16,17)
• InChIKey: UHTADWORDHCHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methylphenyl)(thiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-methylphenyl)(thien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD07323639
• PubChem SID: 164305656
• PubChem CID: 4962646

CALCULATED PROPERTIES

• Acid pKa: 10.561676
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6657443
• LogD (pH = 7.4): 3.6654825
• Log P: 3.6657476
• Molar Refractivity: 74.9423 cm^3
• Polarizability: 28.89352 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112°C
• Hydrophobicity(logP): 3.056

Product Information

• Purity: 95%