N-(5-chloro-2-methylphenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide

• ChemBase ID: 242152
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(NC(=O)CNCc2sccc2)cc(ccc1C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)CNCc1cccs1
• InChI: InChI=1S/C14H15ClN2OS/c1-10-4-5-11(15)7-13(10)17-14(18)9-16-8-12-3-2-6-19-12/h2-7,16H,8-9H2,1H3,(H,17,18)
• InChIKey: GHHMNXZUPHARLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide
• Synonyms: N-(5-chloro-2-methylphenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide

Database IDs

• MDL Number: MFCD12487884
• PubChem SID: 164298062
• PubChem CID: 43405324

CALCULATED PROPERTIES

• Acid pKa: 13.323874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2162142
• LogD (pH = 7.4): 2.9270267
• Log P: 3.4742272
• Molar Refractivity: 80.4038 cm^3
• Polarizability: 30.456987 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%