4-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]but-2-yn-1-ol

Systemtic Name: 4-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]but-2-yn-1-ol Openeye Name: 4-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]but-2-yn-1-ol CAS Name: 4-[4-[9-methoxy-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-piperazinyl]-2-butyn-1-ol IUPAC Name: 4-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]but-2-yn-1-ol Traditional Name: 4-[4-[9-methoxy-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]but-2-yn-1-ol Formula: C24H28N2O2S2 MolecularWeight: 440.62132

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)SC)N4CCN(CC4)CC#CCO)C=C1

Isomeric SMILES

COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)SC)N4CCN(CC4)CC#CCO)C=C1

InChI

InChI=1S/C24H28N2O2S2/c1-28-19-6-5-18-15-22(26-12-10-25(11-13-26)9-3-4-14-27)21-17-20(29-2)7-8-23(21)30-24(18)16-19/h5-8,16-17,22,27H,9-15H2,1-2H3