2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-{4-[(methylsulfanyl)methyl]phenyl}ethan-1-one

• ChemBase ID: 212870
• Molecular Formular: C21H23NO3S
• Molecular Mass: 369.47722
• Monoisotopic Mass: 369.1398646
• SMILES: C\1(=C\C(=O)c2ccc(cc2)CSC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CSCc1ccc(cc1)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H23NO3S/c1-24-20-10-16-8-9-22-18(17(16)11-21(20)25-2)12-19(23)15-6-4-14(5-7-15)13-26-3/h4-7,10-12,22H,8-9,13H2,1-3H3/b18-12-
• InChIKey: QACFFUCFXFLISO-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-{4-[(methylsulfanyl)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-{4-[(methylsulfanyl)methyl]phenyl}ethanone

Database IDs

• PubChem SID: 164268780
• PubChem CID: 6532959

CALCULATED PROPERTIES

• Acid pKa: 17.37979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5112011
• LogD (pH = 7.4): 3.5275404
• Log P: 3.5277526
• Molar Refractivity: 108.9329 cm^3
• Polarizability: 41.115932 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds