2-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

Systemtic Name: 2-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate Openeye Name: 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]ethyl ester IUPAC Name: 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]ethyl ester Formula: C30H33ClN2O5S MolecularWeight: 569.11142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C30H33ClN2O5S/c1-35-25-17-21(18-26(36-2)29(25)37-3)30(34)38-15-14-32-10-12-33(13-11-32)24-16-20-6-4-5-7-27(20)39-28-9-8-22(31)19-23(24)28/h4-9,17-19,24H,10-16H2,1-3H3