3-(4-methoxyphenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one

• ChemBase ID: 82855
• Molecular Formular: C22H16O2S
• Molecular Mass: 344.42624
• Monoisotopic Mass: 344.08710075
• SMILES: s1c(ccc1C#Cc1ccccc1)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#Cc1ccccc1
• InChI: InChI=1S/C22H16O2S/c1-24-19-11-7-18(8-12-19)10-15-21(23)22-16-14-20(25-22)13-9-17-5-3-2-4-6-17/h2-8,10-12,14-16H,1H3
• InChIKey: HTBAZAXCCLQTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-[5-(2-phenyleth-1-ynyl)-2-thienyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00830863
• PubChem SID: 162069974
• PubChem CID: 5709042

CALCULATED PROPERTIES

• Acid pKa: 15.993787
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.899044
• LogD (pH = 7.4): 5.899044
• Log P: 5.899044
• Molar Refractivity: 97.8508 cm^3
• Polarizability: 38.693775 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false