1,5-bis(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one

• ChemBase ID: 83225
• Molecular Formular: C23H18OS2
• Molecular Mass: 374.51842
• Monoisotopic Mass: 374.0799072
• SMILES: s1c(c(c2c1cccc2)C)/C=C/C(=O)/C=C/c1c(c2ccccc2s1)C
• Canonical SMILES: O=C(/C=C/c1sc2c(c1C)cccc2)/C=C/c1sc2c(c1C)cccc2
• InChI: InChI=1S/C23H18OS2/c1-15-18-7-3-5-9-22(18)25-20(15)13-11-17(24)12-14-21-16(2)19-8-4-6-10-23(19)26-21/h3-14H,1-2H3
• InChIKey: SZCQZLNFSLGHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one
• IUPAC Traditional name: 1,5-bis(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one
• Synonyms: 1,5-di(3-methylbenzo[b]thiophen-2-yl)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00106685
• PubChem SID: 162070344
• PubChem CID: 5709127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.868915
• LogD (pH = 7.4): 7.868915
• Log P: 7.868915
• Molar Refractivity: 113.358 cm^3
• Polarizability: 44.8157 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false