ethyl 6-azanyl-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Systemtic Name: ethyl 6-azanyl-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Openeye Name: ethyl 6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate CAS Name: 6-amino-5,7,7-tricyano-8-[4-(methylthio)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid ethyl ester IUPAC Name: ethyl 6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Traditional Name: 6-amino-5,7,7-tricyano-8-[4-(methylthio)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid ethyl ester Formula: C22H21N5O2S MolecularWeight: 419.49944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)SC

Isomeric SMILES

CCOC(=O)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)SC

InChI

InChI=1S/C22H21N5O2S/c1-3-29-21(28)27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(30-2)7-5-14/h4-8,18-19H,3,9,11,26H2,1-2H3