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

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate CAS Name: propanoic 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 propanoate Traditional Name: propionic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]propyl ester Formula: C25H32N2O2S2 MolecularWeight: 456.66378

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N2O2S2/c1-3-25(28)29-16-6-11-26-12-14-27(15-13-26)22-17-19-7-4-5-8-23(19)31-24-10-9-20(30-2)18-21(22)24/h4-5,7-10,18,22H,3,6,11-17H2,1-2H3