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

• ChemBase ID: 231406
• Molecular Formular: C18H18N2S2
• Molecular Mass: 326.47892
• Monoisotopic Mass: 326.09114059
• SMILES: c12c(c(sc1C(CC(=C2)/C=C/c1c(ccs1)C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1C=C(/C=C/c1sccc1C)CC2(C)C
• InChI: InChI=1S/C18H18N2S2/c1-11-6-7-21-15(11)5-4-12-8-13-14(10-19)17(20)22-16(13)18(2,3)9-12/h4-8H,9,20H2,1-3H3/b5-4+
• InChIKey: RUVCLUXYAMCIRP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980970
• PubChem SID: 164287316
• PubChem CID: 2363671

CALCULATED PROPERTIES

• Acid pKa: 19.997898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2527757
• LogD (pH = 7.4): 5.2527757
• Log P: 5.2527757
• Molar Refractivity: 96.779 cm^3
• Polarizability: 35.537052 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.356

Product Information

• Purity: 95%