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

• ChemBase ID: 231608
• Molecular Formular: C20H19Cl2N3OS
• Molecular Mass: 420.35536
• Monoisotopic Mass: 419.0625886
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1ncccc1)(C)C)C#N)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)C=C(CC2(C)C)/C=C/c1ccccn1.Cl
• InChI: InChI=1S/C20H18ClN3OS.ClH/c1-20(2)10-13(6-7-14-5-3-4-8-23-14)9-15-16(12-22)19(26-18(15)20)24-17(25)11-21;/h3-9H,10-11H2,1-2H3,(H,24,25);1H/b7-6+
• InChIKey: BMXQLGKYFWPBLS-UHDJGPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophen-2-yl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6H-1-benzothiophen-2-yl}acetamide hydrochloride
• Synonyms: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[2-pyridin-2-ylvinyl]-6,7-dihydro-1-benzothien-2-yl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447124
• PubChem SID: 164287518
• PubChem CID: 43810389

CALCULATED PROPERTIES

• Acid pKa: 10.192954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3865747
• LogD (pH = 7.4): 4.4449663
• Log P: 4.446442
• Molar Refractivity: 107.1597 cm^3
• Polarizability: 39.818592 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.82

Product Information

• Purity: 95%
• Salt Data: HCl