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

• ChemBase ID: 231394
• Molecular Formular: C20H19ClN2OS2
• Molecular Mass: 402.96066
• Monoisotopic Mass: 402.06273292
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1c(ccs1)C)(C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)C=C(CC2(C)C)/C=C/c1sccc1C
• InChI: InChI=1S/C20H19ClN2OS2/c1-12-6-7-25-16(12)5-4-13-8-14-15(11-22)19(23-17(24)10-21)26-18(14)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24)/b5-4+
• InChIKey: MFGPMKJEOBHZBD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980977
• PubChem SID: 164287304
• PubChem CID: 2363684

CALCULATED PROPERTIES

• Acid pKa: 10.192953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8567476
• LogD (pH = 7.4): 5.856092
• Log P: 5.856756
• Molar Refractivity: 111.6948 cm^3
• Polarizability: 41.139957 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.458

Product Information

• Purity: 95%