3-(3-phenoxythiophen-2-yl)-1-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 82880
• Molecular Formular: C17H12O2S2
• Molecular Mass: 312.40598
• Monoisotopic Mass: 312.02787162
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=C/C(=O)c1cccs1
• Canonical SMILES: O=C(c1cccs1)/C=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C17H12O2S2/c18-14(16-7-4-11-20-16)8-9-17-15(10-12-21-17)19-13-5-2-1-3-6-13/h1-12H
• InChIKey: SVOPFTFJXVYQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenoxythiophen-2-yl)-1-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3-phenoxythiophen-2-yl)-1-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 3-(3-phenoxy-2-thienyl)-1-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00219682
• PubChem SID: 162069999
• PubChem CID: 5709056

CALCULATED PROPERTIES

• Acid pKa: 14.011662
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2163754
• LogD (pH = 7.4): 5.2163754
• Log P: 5.2163754
• Molar Refractivity: 86.8976 cm^3
• Polarizability: 32.97392 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false