3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate CAS Name: heptanoic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-piperazinyl]propyl ester IUPAC Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate Traditional Name: enanthic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]propyl ester Formula: C29H40N2O2S2 MolecularWeight: 512.7701

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

Isomeric SMILES

CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C29H40N2O2S2/c1-3-4-5-6-12-29(32)33-20-9-15-30-16-18-31(19-17-30)26-21-23-10-7-8-11-27(23)35-28-14-13-24(34-2)22-25(26)28/h7-8,10-11,13-14,22,26H,3-6,9,12,15-21H2,1-2H3