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

• ChemBase ID: 231501
• Molecular Formular: C20H19ClN2O2S
• Molecular Mass: 386.89506
• Monoisotopic Mass: 386.08557654
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1oc(cc1)C)(C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)C=C(CC2(C)C)/C=C/c1ccc(o1)C
• InChI: InChI=1S/C20H19ClN2O2S/c1-12-4-6-14(25-12)7-5-13-8-15-16(11-22)19(23-17(24)10-21)26-18(15)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24)/b7-5+
• InChIKey: AWESZRRECXKIEA-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984465
• PubChem SID: 164287411
• PubChem CID: 2369660

CALCULATED PROPERTIES

• Acid pKa: 10.192953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.690253
• LogD (pH = 7.4): 4.689597
• Log P: 4.6902614
• Molar Refractivity: 107.3043 cm^3
• Polarizability: 39.36754 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.988

Product Information

• Purity: 95%