butanedioic acid; 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine

Systemtic Name: butanedioic acid; 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine Openeye Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine; succinic acid CAS Name: butanedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine IUPAC Name: butanedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine Traditional Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)pyrrolidine; succinic acid Formula: C22H24ClNO4S MolecularWeight: 433.94826

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24.C(CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24.C(CC(=O)O)C(=O)O

InChI

InChI=1S/C18H18ClNS.C4H6O4/c19-14-7-8-17-13(11-14)12-16(20-9-3-4-10-20)15-5-1-2-6-18(15)21-17;5-3(6)1-2-4(7)8/h1-2,5-8,11,16H,3-4,9-10,12H2;1-2H2,(H,5,6)(H,7,8)