methyl 11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

Systemtic Name: methyl 11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate Openeye Name: methyl 11-[2-[4-(2-thienylsulfonyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate CAS Name: 11-[2-(4-thiophen-2-ylsulfonyl-1-piperazinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid methyl ester IUPAC Name: methyl 11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate Traditional Name: 11-[2-[4-(2-thienylsulfonyl)piperazino]ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid methyl ester Formula: C26H28N2O5S3 MolecularWeight: 544.70592

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)OCC3=CC=CC=C3C2SCCN4CCN(CC4)S(=O)(=O)C5=CC=CS5

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)OCC3=CC=CC=C3C2SCCN4CCN(CC4)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C26H28N2O5S3/c1-32-26(29)19-8-9-23-22(17-19)25(21-6-3-2-5-20(21)18-33-23)35-16-14-27-10-12-28(13-11-27)36(30,31)24-7-4-15-34-24/h2-9,15,17,25H,10-14,16,18H2,1H3