tert-butyl (8R,8aS)-6-azanylidene-5,7,7-tricyano-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (8R,8aS)-6-azanylidene-5,7,7-tricyano-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (8R,8aS)-5,7,7-tricyano-6-imino-8-(2-thienyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate CAS Name: (8R,8aS)-5,7,7-tricyano-6-imino-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (8R,8aS)-5,7,7-tricyano-6-imino-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Traditional Name: (8R,8aS)-5,7,7-tricyano-6-imino-8-(2-thienyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C21H21N5O2S MolecularWeight: 407.48874

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC=C2C(C1)C(C(C(=N)C2C#N)(C#N)C#N)C3=CC=CS3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CS3

InChI

InChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-7-6-13-14(9-22)18(25)21(11-23,12-24)17(15(13)10-26)16-5-4-8-29-16/h4-6,8,14-15,17,25H,7,10H2,1-3H3/t14?,15-,17+/m1/s1