methyl 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoate

Systemtic Name: methyl 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoate Openeye Name: methyl 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoate CAS Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoate Traditional Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]propionic acid methyl ester Formula: C22H25ClN2O2S MolecularWeight: 416.9641

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

COC(=O)CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C22H25ClN2O2S/c1-27-22(26)8-9-24-10-12-25(13-11-24)19-14-16-4-2-3-5-20(16)28-21-7-6-17(23)15-18(19)21/h2-7,15,19H,8-14H2,1H3