2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(4-methylphenyl)acetamide

• ChemBase ID: 279422
• Molecular Formular: C13H14ClNO3S
• Molecular Mass: 299.77316
• Monoisotopic Mass: 299.03829199
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)C)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14ClNO3S/c1-10-2-4-11(5-3-10)15(13(16)8-14)12-6-7-19(17,18)9-12/h2-7,12H,8-9H2,1H3
• InChIKey: JZSGIOBCCHCOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)-N-(4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD09262206
• PubChem SID: 164335332
• PubChem CID: 16642938

CALCULATED PROPERTIES

• Acid pKa: 14.652014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2220359
• LogD (pH = 7.4): 1.2220358
• Log P: 1.2220359
• Molar Refractivity: 74.2924 cm^3
• Polarizability: 29.420078 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%