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

• ChemBase ID: 82866
• Molecular Formular: C19H19NO2S
• Molecular Mass: 325.42466
• Monoisotopic Mass: 325.11364985
• SMILES: s1c(ccc1C#CCN(C)C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CCN(C)C
• InChI: InChI=1S/C19H19NO2S/c1-20(2)14-4-5-17-11-13-19(23-17)18(21)12-8-15-6-9-16(22-3)10-7-15/h6-13H,14H2,1-3H3
• InChIKey: GCCKBKPBEVZUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208832
• PubChem SID: 162069985
• PubChem CID: 5709050

CALCULATED PROPERTIES

• Acid pKa: 16.006691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8549664
• LogD (pH = 7.4): 4.0916643
• Log P: 4.1932154
• Molar Refractivity: 94.1888 cm^3
• Polarizability: 36.148525 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant