9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide Openeye Name: 9-[3-butyl-2-(m-tolylmethyl)-1-oxo-3-piperazin-1-yl-isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide CAS Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxo-3-(1-piperazinyl)-4-isoindolyl]-N-ethyl-9-thioxanthenecarboxamide IUPAC Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxo-3-piperazin-1-ylisoindol-4-yl]-N-ethylthioxanthene-9-carboxamide Traditional Name: 9-[3-butyl-1-keto-2-(3-methylbenzyl)-3-piperazino-isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Formula: C40H44N4O2S MolecularWeight: 644.86796

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6=CC=CC(=C6)C)N7CCNCC7

Isomeric SMILES

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6=CC=CC(=C6)C)N7CCNCC7

InChI

InChI=1S/C40H44N4O2S/c1-4-6-21-39(43-24-22-41-23-25-43)36-30(37(45)44(39)27-29-14-11-13-28(3)26-29)15-12-18-33(36)40(38(46)42-5-2)31-16-7-9-19-34(31)47-35-20-10-8-17-32(35)40/h7-20,26,41H,4-6,21-25,27H2,1-3H3,(H,42,46)