3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-oxidanyl-2-phenyl-ethanoate Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2-phenyl-acetate CAS Name: 2-hydroxy-2-phenylacetic 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 2-hydroxy-2-phenylacetate Traditional Name: 2-hydroxy-2-phenyl-acetic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]propyl ester Formula: C30H34N2O3S2 MolecularWeight: 534.73256

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCOC(=O)C(C5=CC=CC=C5)O

Isomeric SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCOC(=O)C(C5=CC=CC=C5)O

InChI

InChI=1S/C30H34N2O3S2/c1-36-24-12-13-28-25(21-24)26(20-23-10-5-6-11-27(23)37-28)32-17-15-31(16-18-32)14-7-19-35-30(34)29(33)22-8-3-2-4-9-22/h2-6,8-13,21,26,29,33H,7,14-20H2,1H3