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

• ChemBase ID: 235631
• Molecular Formular: C13H14ClNO3S
• Molecular Mass: 299.77316
• Monoisotopic Mass: 299.03829199
• SMILES: S1(=O)(=O)CC(N(c2cc(ccc2)C)C(=O)CCl)C=C1
• Canonical SMILES: ClCC(=O)N(C1C=CS(=O)(=O)C1)c1cccc(c1)C
• InChI: InChI=1S/C13H14ClNO3S/c1-10-3-2-4-11(7-10)15(13(16)8-14)12-5-6-19(17,18)9-12/h2-7,12H,8-9H2,1H3
• InChIKey: TWUSRKKINPEQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196420
• PubChem SID: 164291541
• PubChem CID: 46398669

CALCULATED PROPERTIES

• Acid pKa: 14.65198
• 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: 29.42051 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%