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

Systemtic Name: triethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate Openeye Name: triethyl 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 triethyl ester IUPAC Name: triethyl 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 triethyl ester Formula: C23H25NO6S2 MolecularWeight: 475.5777

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C(N2C1C3=CC=CC=C3C=C2)C(=O)OCC)SC)C(=O)OCC

Isomeric SMILES

CCOC(=O)C1=C(SC(=C(N2C1C3=CC=CC=C3C=C2)C(=O)OCC)SC)C(=O)OCC

InChI

InChI=1S/C23H25NO6S2/c1-5-28-20(25)16-17-15-11-9-8-10-14(15)12-13-24(17)18(21(26)29-6-2)23(31-4)32-19(16)22(27)30-7-3/h8-13,17H,5-7H2,1-4H3