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

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

Click to see the large picture

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=CSC=C3

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-29-10-13/h4-5,7,10,15-17,25H,6,9H2,1-3H3/t15?,16-,17-/m0/s1