2-(2-amino-3-benzoylphenyl)-2-(methylsulfanyl)acetamide

• ChemBase ID: 294177
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: O=C(N)C(SC)c1cccc(C(=O)c2ccccc2)c1N
• Canonical SMILES: CSC(c1cccc(c1N)C(=O)c1ccccc1)C(=O)N
• InChI: InChI=1S/C16H16N2O2S/c1-21-15(16(18)20)12-9-5-8-11(13(12)17)14(19)10-6-3-2-4-7-10/h2-9,15H,17H2,1H3,(H2,18,20)
• InChIKey: FPRGALQPEHLMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-benzoylphenyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: 2-(2-amino-3-benzoylphenyl)-2-(methylsulfanyl)acetamide
• Synonyms: 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

Database IDs

• CAS Number: 78281-61-5
• PubChem SID: 180679708
• PubChem CID: 15634727

CALCULATED PROPERTIES

• Acid pKa: 15.602482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.80007
• LogD (pH = 7.4): 2.8001418
• Log P: 2.8001428
• Molar Refractivity: 86.5799 cm^3
• Polarizability: 32.91026 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%