4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 118882
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c1(c(c2c(nc1S)CC(CC2=O)(C)C)c1ccc(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(S)nc2c(c1c1ccc(cc1)OC)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C19H18N2O2S/c1-19(2)8-14-17(15(22)9-19)16(13(10-20)18(24)21-14)11-4-6-12(23-3)7-5-11/h4-7H,8-9H2,1-3H3,(H,21,24)
• InChIKey: NKJFOHRGILPPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydroquinoline-3-carbonitrile
• Synonyms: 2-mercapto-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD06409313
• PubChem SID: 162103165
• PubChem CID: 3005159

CALCULATED PROPERTIES

• Acid pKa: 7.4399705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5529778
• LogD (pH = 7.4): 3.2908418
• Log P: 3.5577495
• Molar Refractivity: 96.414 cm^3
• Polarizability: 38.177334 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.019

Product Information

• Purity: 95+%