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

• ChemBase ID: 82853
• Molecular Formular: C21H14OS
• Molecular Mass: 314.40026
• Monoisotopic Mass: 314.07653607
• SMILES: s1c(ccc1C#Cc1ccccc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C#Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H14OS/c22-20(15-12-18-9-5-2-6-10-18)21-16-14-19(23-21)13-11-17-7-3-1-4-8-17/h1-10,12,14-16H
• InChIKey: GUHHAZSXQKFBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277505
• PubChem SID: 162069972
• PubChem CID: 5709040

CALCULATED PROPERTIES

• Acid pKa: 15.821848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0567155
• LogD (pH = 7.4): 6.0567155
• Log P: 6.0567155
• Molar Refractivity: 91.3876 cm^3
• Polarizability: 36.200382 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false