methyl 10-chloranyl-1-methyl-5,5-bis(oxidanylidene)-9-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

Systemtic Name: methyl 10-chloranyl-1-methyl-5,5-bis(oxidanylidene)-9-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate Openeye Name: methyl 10-chloro-1-methyl-5,5-dioxo-9-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate CAS Name: 10-chloro-1-methyl-5,5-dioxo-9-(1-piperazinyl)-6H-benzo[b][1,5]benzoxathiepin-3-carboxylic acid methyl ester IUPAC Name: methyl 10-chloro-1-methyl-5,5-dioxo-9-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate Traditional Name: 10-chloro-5,5-diketo-1-methyl-9-piperazino-6H-benzo[b][1,5]benzoxathiepin-3-carboxylic acid methyl ester Formula: C20H21ClN2O5S MolecularWeight: 436.90914

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC(=C1)C(=O)OC)S(=O)(=O)CC3=C(O2)C(=C(C=C3)N4CCNCC4)Cl

Isomeric SMILES

CC1=C2C(=CC(=C1)C(=O)OC)S(=O)(=O)CC3=C(O2)C(=C(C=C3)N4CCNCC4)Cl

InChI

InChI=1S/C20H21ClN2O5S/c1-12-9-14(20(24)27-2)10-16-18(12)28-19-13(11-29(16,25)26)3-4-15(17(19)21)23-7-5-22-6-8-23/h3-4,9-10,22H,5-8,11H2,1-2H3