2-amino-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 231609
• Molecular Formular: C18H17N3S
• Molecular Mass: 307.41268
• Monoisotopic Mass: 307.11431856
• SMILES: c12c(c(sc1C(CC(=C2)/C=C/c1ncccc1)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1C=C(/C=C/c1ccccn1)CC2(C)C
• InChI: InChI=1S/C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3/b7-6+
• InChIKey: INXFLWRKBBYRGX-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6H-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-7,7-dimethyl-5-(2-pyridin-2-yl-vinyl)-6,7-dihydro-benzo[b]thiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD03984480
• PubChem SID: 164287519
• PubChem CID: 5929519

CALCULATED PROPERTIES

• Acid pKa: 19.997892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.782603
• LogD (pH = 7.4): 3.8416502
• Log P: 3.8424618
• Molar Refractivity: 92.2439 cm^3
• Polarizability: 34.23598 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.714

Product Information

• Purity: 95%