2-chloro-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 244149
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: N(C(=O)CCl)(Cc1sccc1)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)OC)Cc1cccs1
• InChI: InChI=1S/C14H14ClNO2S/c1-18-12-6-4-11(5-7-12)16(14(17)9-15)10-13-3-2-8-19-13/h2-8H,9-10H2,1H3
• InChIKey: QTAISFZMPYHCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(4-methoxyphenyl)-N-(thien-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD06380312
• PubChem SID: 164300059
• PubChem CID: 2466694

CALCULATED PROPERTIES

• Acid pKa: 16.758202
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0920494
• LogD (pH = 7.4): 3.0920494
• Log P: 3.0920494
• Molar Refractivity: 76.7558 cm^3
• Polarizability: 29.66156 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.138

Product Information

• Purity: 95%