2-chloro-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 251724
• Molecular Formular: C16H18ClNOS
• Molecular Mass: 307.83822
• Monoisotopic Mass: 307.07976288
• SMILES: s1c(ccc1C)CN(C(=O)CCl)CCc1ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1ccc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C16H18ClNOS/c1-13-7-8-15(20-13)12-18(16(19)11-17)10-9-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3
• InChIKey: RYUPTAJAOYFANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-chloro-N-[(5-methylthien-2-yl)methyl]-N-(2-phenylethyl)acetamide

Database IDs

• MDL Number: MFCD08271748
• PubChem SID: 164307634
• PubChem CID: 9317203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.250757
• LogD (pH = 7.4): 4.250757
• Log P: 4.250757
• Molar Refractivity: 84.9389 cm^3
• Polarizability: 32.569756 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.821

Product Information

• Purity: 95%