1-(5-chlorothiophen-2-yl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 86147
• Molecular Formular: C15H13ClO3S
• Molecular Mass: 308.77992
• Monoisotopic Mass: 308.02739296
• SMILES: s1c(ccc1Cl)C(=O)/C=C/c1c(cccc1OC)OC
• Canonical SMILES: COc1cccc(c1/C=C/C(=O)c1ccc(s1)Cl)OC
• InChI: InChI=1S/C15H13ClO3S/c1-18-12-4-3-5-13(19-2)10(12)6-7-11(17)14-8-9-15(16)20-14/h3-9H,1-2H3
• InChIKey: WQSRFOAHPSQLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(5-chloro-2-thienyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00205817
• PubChem SID: 162073263
• PubChem CID: 5712509

CALCULATED PROPERTIES

• Acid pKa: 14.613756
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.257905
• LogD (pH = 7.4): 4.257905
• Log P: 4.257905
• Molar Refractivity: 80.658 cm^3
• Polarizability: 30.990345 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true