1-(5-chlorothiophen-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one

• ChemBase ID: 86166
• Molecular Formular: C18H13ClO2S2
• Molecular Mass: 360.87762
• Monoisotopic Mass: 360.00454934
• SMILES: s1c(ccc1Cl)C(=O)/C=C/c1ccc(s1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)/C=C/C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C18H13ClO2S2/c1-21-13-4-2-12(3-5-13)16-9-7-14(22-16)6-8-15(20)17-10-11-18(19)23-17/h2-11H,1H3
• InChIKey: JLUIBHPPWZIVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-en-1-one
• Synonyms: 1-(5-chloro-2-thienyl)-3-[5-(4-methoxyphenyl)-2-thienyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00816555
• PubChem SID: 162073282
• PubChem CID: 5883577

CALCULATED PROPERTIES

• Acid pKa: 14.470592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9723887
• LogD (pH = 7.4): 5.9723887
• Log P: 5.9723887
• Molar Refractivity: 96.005 cm^3
• Polarizability: 38.037685 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false