1-(1-benzothiophen-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 85506
• Molecular Formular: C19H16O2S
• Molecular Mass: 308.39414
• Monoisotopic Mass: 308.08710075
• SMILES: s1cc(c2c1cccc2)C(=O)/C=C/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)c1csc2c1cccc2
• InChI: InChI=1S/C19H16O2S/c1-2-21-15-10-7-14(8-11-15)9-12-18(20)17-13-22-19-6-4-3-5-16(17)19/h3-13H,2H2,1H3
• InChIKey: TVXQOVILOGDDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(1-benzothiophen-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01313830
• PubChem SID: 162072622
• PubChem CID: 5712221

CALCULATED PROPERTIES

• Acid pKa: 16.380716
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.965487
• LogD (pH = 7.4): 4.965487
• Log P: 4.965487
• Molar Refractivity: 91.4289 cm^3
• Polarizability: 35.906338 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true