butanedioic acid; 2-[4-[2-[(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]ethanol

Systemtic Name: butanedioic acid; 2-[4-[2-[(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]ethanol Openeye Name: 2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]ethanol; succinic acid CAS Name: butanedioic acid; 2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)thio]ethyl]-1-piperazinyl]ethanol IUPAC Name: butanedioic acid; 2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]ethanol Traditional Name: 2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)thio]ethyl]piperazino]ethanol; succinic acid Formula: C26H33ClN2O5S2 MolecularWeight: 553.13362

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCO)CCSC2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24.C(CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCO)CCSC2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24.C(CC(=O)O)C(=O)O

InChI

InChI=1S/C22H27ClN2OS2.C4H6O4/c23-18-5-6-20-17(15-18)16-22(19-3-1-2-4-21(19)28-20)27-14-12-25-9-7-24(8-10-25)11-13-26;5-3(6)1-2-4(7)8/h1-6,15,22,26H,7-14,16H2;1-2H2,(H,5,6)(H,7,8)