2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 231392
• Molecular Formular: C21H22N2OS
• Molecular Mass: 350.47718
• Monoisotopic Mass: 350.14528433
• SMILES: c12c(c(sc1C(CC(=C2)/C=C/c1ccc(cc1)OCC)(C)C)N)C#N
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C1=Cc2c(C#N)c(sc2C(C1)(C)C)N
• InChI: InChI=1S/C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3/b6-5+
• InChIKey: HOULKZBIBGUWGG-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-5-[2-(4-ethoxy-phenyl)-vinyl]-7,7-dimethyl-6,7-dihydro-benzo[b]thiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD03980985
• PubChem SID: 164287302
• PubChem CID: 2363699

CALCULATED PROPERTIES

• Acid pKa: 19.997906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.02561
• LogD (pH = 7.4): 5.02561
• Log P: 5.02561
• Molar Refractivity: 106.0597 cm^3
• Polarizability: 39.493122 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.659

Product Information

• Purity: 95%