ethyl 4-(3-chloranyl-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

Systemtic Name: ethyl 4-(3-chloranyl-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate Openeye Name: ethyl 4-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate CAS Name: 4-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate Traditional Name: 4-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylic acid ethyl ester Formula: C22H25ClN2O3S MolecularWeight: 432.9635

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)Cl

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C22H25ClN2O3S/c1-3-28-22(26)25-10-8-24(9-11-25)19-12-15-4-6-17(27-2)14-21(15)29-20-7-5-16(23)13-18(19)20/h4-7,13-14,19H,3,8-12H2,1-2H3