trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate

Systemtic Name: trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate Openeye Name: trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate CAS Name: 4-(methylthio)-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylic acid trimethyl ester IUPAC Name: trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate Traditional Name: 4-(methylthio)-12bH-[1,4]thiazepin[5,4-a]isoquinoline-1,2,5-tricarboxylic acid trimethyl ester Formula: C20H19NO6S2 MolecularWeight: 433.49796

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C(N2C1C3=CC=CC=C3C=C2)C(=O)OC)SC)C(=O)OC

Isomeric SMILES

COC(=O)C1=C(SC(=C(N2C1C3=CC=CC=C3C=C2)C(=O)OC)SC)C(=O)OC

InChI

InChI=1S/C20H19NO6S2/c1-25-17(22)13-14-12-8-6-5-7-11(12)9-10-21(14)15(18(23)26-2)20(28-4)29-16(13)19(24)27-3/h5-10,14H,1-4H3