3-[(2-Methylpropyl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Basic information
- CAS
385787-56-4- Standard SMILES
COc1cc(-c2nc(SCC(C)C)c(C#N)c3c2CCCC3)cc(OC)c1OC- InChIKey
BJUJWDYRJMDBAB-UHFFFAOYSA-N- Molecular formula
- C23H28N2O3S
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.18206393
Names & identifiers
- Preferred name
- 3-[(2-Methylpropyl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
- IUPAC
- 3-(2-methylpropylsulfanyl)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
- English name
- 3-(2-methylpropylsulfanyl)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
- Molecular formula
- C23H28N2O3S
- Molecular weight
- 412.55
Names & synonyms
3-(isobutylthio)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrileSTK009333AKOS0021764803-[(2-methylpropyl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrileST50061997AF-399/408881603-(isobutylthio)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile3-(2-methylpropylthio)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoli ne-4-carbonitrile3-(isobutylsulfanyl)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-[(2-methylpropyl)thio]-1-(3,4,5-trimethoxyphenyl)-3-(2-methylpropylsulfanyl)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Database identifiers
- CAS
385787-56-4- PubChem CID
- 978799
- EC Number
- 144-795-3
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 89.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Boiling point
- 542.7 · 542.7±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 0.73 · 0.73±0.20(Predicted)
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