2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophen-2-yl}acetamide

• ChemBase ID: 231391
• Molecular Formular: C23H23ClN2O2S
• Molecular Mass: 426.95892
• Monoisotopic Mass: 426.11687667
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1ccc(cc1)OCC)(C)C)C#N)NC(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C1=Cc2c(C#N)c(sc2C(C1)(C)C)NC(=O)CCl
• InChI: InChI=1S/C23H23ClN2O2S/c1-4-28-17-9-7-15(8-10-17)5-6-16-11-18-19(14-25)22(26-20(27)13-24)29-21(18)23(2,3)12-16/h5-11H,4,12-13H2,1-3H3,(H,26,27)/b6-5+
• InChIKey: AJDLYTNGENKEPN-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophen-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophen-2-yl}acetamide
• Synonyms: 2-Chloro-N-{3-cyano-5-[2-(4-ethoxy-phenyl)-vinyl]-7,7-dimethyl-6,7-dihydro-benzo[b]thiophen-2-yl}-acetamide

Database IDs

• MDL Number: MFCD03980968
• PubChem SID: 164287301
• PubChem CID: 2363666

CALCULATED PROPERTIES

• Acid pKa: 10.192953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6295815
• LogD (pH = 7.4): 5.628926
• Log P: 5.62959
• Molar Refractivity: 120.9755 cm^3
• Polarizability: 45.06693 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.761

Product Information

• Purity: 95%