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

• ChemBase ID: 82856
• Molecular Formular: C19H12OS2
• Molecular Mass: 320.42798
• Monoisotopic Mass: 320.032957
• SMILES: s1c(ccc1C#Cc1ccccc1)C(=O)/C=C/c1cccs1
• Canonical SMILES: O=C(c1ccc(s1)C#Cc1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C19H12OS2/c20-18(12-10-16-7-4-14-21-16)19-13-11-17(22-19)9-8-15-5-2-1-3-6-15/h1-7,10-14H
• InChIKey: YRMZJXOVEIERDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277507
• PubChem SID: 162069975
• PubChem CID: 5709043

CALCULATED PROPERTIES

• Acid pKa: 14.58137
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.969597
• LogD (pH = 7.4): 5.969597
• Log P: 5.969597
• Molar Refractivity: 88.2775 cm^3
• Polarizability: 34.816463 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false