1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 82588
• Molecular Formular: C17H14OS2
• Molecular Mass: 298.42246
• Monoisotopic Mass: 298.04860707
• SMILES: s1c2c(c(c1C(=O)/C=C/c1ccccc1)C)c(cs2)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(cs2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C17H14OS2/c1-11-10-19-17-15(11)12(2)16(20-17)14(18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: LUCRSYIJHNSIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-{3,4-dimethylthieno[2,3-b]thiophen-2-yl}-3-phenylprop-2-en-1-one
• Synonyms: 1-(3,4-dimethylthieno[2,3-b]thiophen-2-yl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00107200
• PubChem SID: 162069707
• PubChem CID: 5708990

CALCULATED PROPERTIES

• Acid pKa: 15.773334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.061378
• LogD (pH = 7.4): 6.061378
• Log P: 6.061378
• Molar Refractivity: 86.1139 cm^3
• Polarizability: 33.029926 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false