N-ethyl-9-[4-[4-[3-oxidanylidene-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]butyl]thioxanthene-9-carboxamide

Systemtic Name: N-ethyl-9-[4-[4-[3-oxidanylidene-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]butyl]thioxanthene-9-carboxamide Openeye Name: N-ethyl-9-[4-[4-[3-oxo-2-(1-phenylethyl)isoindolin-5-yl]piperazin-1-yl]butyl]thioxanthene-9-carboxamide CAS Name: N-ethyl-9-[4-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]-1-piperazinyl]butyl]-9-thioxanthenecarboxamide IUPAC Name: N-ethyl-9-[4-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]butyl]thioxanthene-9-carboxamide Traditional Name: N-ethyl-9-[4-[4-[3-keto-2-(1-phenylethyl)isoindolin-5-yl]piperazino]butyl]thioxanthene-9-carboxamide Formula: C40H44N4O2S MolecularWeight: 644.86796

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C1(C2=CC=CC=C2SC3=CC=CC=C31)CCCCN4CCN(CC4)C5=CC6=C(CN(C6=O)C(C)C7=CC=CC=C7)C=C5

Isomeric SMILES

CCNC(=O)C1(C2=CC=CC=C2SC3=CC=CC=C31)CCCCN4CCN(CC4)C5=CC6=C(CN(C6=O)C(C)C7=CC=CC=C7)C=C5

InChI

InChI=1S/C40H44N4O2S/c1-3-41-39(46)40(34-15-7-9-17-36(34)47-37-18-10-8-16-35(37)40)21-11-12-22-42-23-25-43(26-24-42)32-20-19-31-28-44(38(45)33(31)27-32)29(2)30-13-5-4-6-14-30/h4-10,13-20,27,29H,3,11-12,21-26,28H2,1-2H3,(H,41,46)