N-ethyl-9-[2-[(3-methylphenyl)methyl]-3-oxidanylidene-1-piperazin-1-yl-7-propyl-isoindol-1-yl]thioxanthene-9-carboxamide

Systemtic Name: N-ethyl-9-[2-[(3-methylphenyl)methyl]-3-oxidanylidene-1-piperazin-1-yl-7-propyl-isoindol-1-yl]thioxanthene-9-carboxamide Openeye Name: N-ethyl-9-[2-(m-tolylmethyl)-3-oxo-1-piperazin-1-yl-7-propyl-isoindolin-1-yl]thioxanthene-9-carboxamide CAS Name: N-ethyl-9-[2-[(3-methylphenyl)methyl]-3-oxo-1-(1-piperazinyl)-7-propyl-1-isoindolyl]-9-thioxanthenecarboxamide IUPAC Name: N-ethyl-9-[2-[(3-methylphenyl)methyl]-3-oxo-1-piperazin-1-yl-7-propylisoindol-1-yl]thioxanthene-9-carboxamide Traditional Name: N-ethyl-9-[3-keto-2-(3-methylbenzyl)-1-piperazino-7-propyl-isoindolin-1-yl]thioxanthene-9-carboxamide Formula: C39H42N4O2S MolecularWeight: 630.84138

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=CC2=C1C(N(C2=O)CC3=CC=CC(=C3)C)(C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

Isomeric SMILES

CCCC1=CC=CC2=C1C(N(C2=O)CC3=CC=CC(=C3)C)(C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

InChI

InChI=1S/C39H42N4O2S/c1-4-12-29-15-11-16-30-35(29)39(42-23-21-40-22-24-42,43(36(30)44)26-28-14-10-13-27(3)25-28)38(37(45)41-5-2)31-17-6-8-19-33(31)46-34-20-9-7-18-32(34)38/h6-11,13-20,25,40H,4-5,12,21-24,26H2,1-3H3,(H,41,45)