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

Systemtic Name: trimethyl 4-ethylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate Openeye Name: trimethyl 4-ethylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate CAS Name: 4-(ethylthio)-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylic acid trimethyl ester IUPAC Name: trimethyl 4-ethylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate Traditional Name: 4-(ethylthio)-12bH-[1,4]thiazepin[5,4-a]isoquinoline-1,2,5-tricarboxylic acid trimethyl ester Formula: C21H21NO6S2 MolecularWeight: 447.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(N2C=CC3=CC=CC=C3C2C(=C(S1)C(=O)OC)C(=O)OC)C(=O)OC

Isomeric SMILES

CCSC1=C(N2C=CC3=CC=CC=C3C2C(=C(S1)C(=O)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H21NO6S2/c1-5-29-21-16(19(24)27-3)22-11-10-12-8-6-7-9-13(12)15(22)14(18(23)26-2)17(30-21)20(25)28-4/h6-11,15H,5H2,1-4H3