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

• ChemBase ID: 85551
• Molecular Formular: C17H11ClOS
• Molecular Mass: 298.78664
• Monoisotopic Mass: 298.02191365
• SMILES: s1cc(c2c1cccc2)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1csc2c1cccc2
• InChI: InChI=1S/C17H11ClOS/c18-13-8-5-12(6-9-13)7-10-16(19)15-11-20-17-4-2-1-3-14(15)17/h1-11H
• InChIKey: MHHQHUHFNCVROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 1-benzo[b]thiophen-3-yl-3-(4-chlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00176746
• PubChem SID: 162072667
• PubChem CID: 5712227

CALCULATED PROPERTIES

• Acid pKa: 16.157328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3703947
• LogD (pH = 7.4): 5.3703947
• Log P: 5.3703947
• Molar Refractivity: 85.0219 cm^3
• Polarizability: 33.384266 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false