1-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine dihydrochloride

Systemtic Name: 1-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine dihydrochloride Openeye Name: 1-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine dihydrochloride CAS Name: 1-[9-methoxy-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-prop-2-ynylpiperazine dihydrochloride IUPAC Name: 1-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynylpiperazine dihydrochloride Traditional Name: 1-[9-methoxy-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propargyl-piperazine dihydrochloride Formula: C23H28Cl2N2OS2 MolecularWeight: 483.51722

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26N2OS2.2ClH/c1-4-9-24-10-12-25(13-11-24)21-14-17-5-6-18(26-2)15-23(17)28-22-8-7-19(27-3)16-20(21)22;;/h1,5-8,15-16,21H,9-14H2,2-3H3;2*1H