N-(3-chlorophenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide

• ChemBase ID: 242158
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: s1c(ccc1)CNCC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CNCc1cccs1
• InChI: InChI=1S/C13H13ClN2OS/c14-10-3-1-4-11(7-10)16-13(17)9-15-8-12-5-2-6-18-12/h1-7,15H,8-9H2,(H,16,17)
• InChIKey: YANRFCZHDCLAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(3-chlorophenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide
• Synonyms: N-(3-chlorophenyl)-2-[(thiophen-2-ylmethyl)amino]acetamide

Database IDs

• MDL Number: MFCD11550898
• PubChem SID: 164298068
• PubChem CID: 43242500

CALCULATED PROPERTIES

• Acid pKa: 13.215132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71003306
• LogD (pH = 7.4): 2.4193897
• Log P: 2.960806
• Molar Refractivity: 75.3626 cm^3
• Polarizability: 28.698856 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%