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

• ChemBase ID: 260577
• Molecular Formular: C15H16ClNOS
• Molecular Mass: 293.81164
• Monoisotopic Mass: 293.06411282
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)CC)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)c1ccc(cc1)CC
• InChI: InChI=1S/C15H16ClNOS/c1-2-11-5-7-12(8-6-11)15(17-14(18)10-16)13-4-3-9-19-13/h3-9,15H,2,10H2,1H3,(H,17,18)
• InChIKey: BWTPPNHZBWQELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838632
• PubChem SID: 164316487
• PubChem CID: 54592466

CALCULATED PROPERTIES

• Acid pKa: 10.631815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1103134
• LogD (pH = 7.4): 4.1100907
• Log P: 4.1103163
• Molar Refractivity: 79.5433 cm^3
• Polarizability: 30.730104 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%