3-phenacylsulfanyl-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

Systemtic Name: 3-phenacylsulfanyl-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Openeye Name: 3-phenacylsulfanyl-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile CAS Name: 3-(phenacylthio)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile IUPAC Name: 3-phenacylsulfanyl-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Traditional Name: 3-(phenacylthio)-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Formula: C27H26N2O4S MolecularWeight: 474.57134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=C3CCCCC3=C(C(=N2)SCC(=O)C4=CC=CC=C4)C#N

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=C3CCCCC3=C(C(=N2)SCC(=O)C4=CC=CC=C4)C#N

InChI

InChI=1S/C27H26N2O4S/c1-31-23-13-18(14-24(32-2)26(23)33-3)25-20-12-8-7-11-19(20)21(15-28)27(29-25)34-16-22(30)17-9-5-4-6-10-17/h4-6,9-10,13-14H,7-8,11-12,16H2,1-3H3