3-(4-chlorophenyl)-1-{5-[3-(dimethylamino)prop-1-yn-1-yl]thiophen-2-yl}prop-2-en-1-one

• ChemBase ID: 82864
• Molecular Formular: C18H16ClNOS
• Molecular Mass: 329.84374
• Monoisotopic Mass: 329.06411282
• SMILES: s1c(ccc1C#CCN(C)C)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: CN(CC#Cc1ccc(s1)C(=O)/C=C/c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H16ClNOS/c1-20(2)13-3-4-16-10-12-18(22-16)17(21)11-7-14-5-8-15(19)9-6-14/h5-12H,13H2,1-2H3
• InChIKey: RULWAJQMXVWFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-{5-[3-(dimethylamino)prop-1-yn-1-yl]thiophen-2-yl}prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-{5-[3-(dimethylamino)prop-1-yn-1-yl]thiophen-2-yl}prop-2-en-1-one
• Synonyms: 3-(4-chlorophenyl)-1-{5-[3-(dimethylamino)prop-1-ynyl]-2-thienyl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00208831
• PubChem SID: 162069983
• PubChem CID: 5709048

CALCULATED PROPERTIES

• Acid pKa: 15.780238
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6166823
• LogD (pH = 7.4): 4.85338
• Log P: 4.9549317
• Molar Refractivity: 92.5304 cm^3
• Polarizability: 35.489304 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true