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

• ChemBase ID: 279421
• Molecular Formular: C14H16ClNO3S
• Molecular Mass: 313.79974
• Monoisotopic Mass: 313.05394206
• SMILES: S1(=O)(=O)CC(N(c2cc(c(cc2)C)C)C(=O)CCl)C=C1
• Canonical SMILES: ClCC(=O)N(C1C=CS(=O)(=O)C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16ClNO3S/c1-10-3-4-12(7-11(10)2)16(14(17)8-15)13-5-6-20(18,19)9-13/h3-7,13H,8-9H2,1-2H3
• InChIKey: KDTKMKXJFKHEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01123481
• PubChem SID: 164335331
• PubChem CID: 21179657

CALCULATED PROPERTIES

• Acid pKa: 14.652009
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7354572
• LogD (pH = 7.4): 1.7354572
• Log P: 1.7354572
• Molar Refractivity: 79.3336 cm^3
• Polarizability: 31.176617 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%