2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide

• ChemBase ID: 30138
• Molecular Formular: C16H16ClNO2S
• Molecular Mass: 321.82174
• Monoisotopic Mass: 321.05902744
• SMILES: c1(c(sc(c1C)C)NC(=O)CCl)C(=O)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C16H16ClNO2S/c1-9-4-6-12(7-5-9)15(20)14-10(2)11(3)21-16(14)18-13(19)8-17/h4-7H,8H2,1-3H3,(H,18,19)
• InChIKey: IKIHLQBYSFTKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4,5-dimethyl-3-(4-methyl-benzoyl)-thiophen-2-yl]-acetamide

Database IDs

• MDL Number: MFCD08690169
• PubChem SID: 160993445
• PubChem CID: 18524458

CALCULATED PROPERTIES

• Acid pKa: 10.2538395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.476787
• LogD (pH = 7.4): 5.4762173
• Log P: 5.4767947
• Molar Refractivity: 87.6541 cm^3
• Polarizability: 32.657673 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false