2-[(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethyl-piperidine-3-carboxylic acid

Systemtic Name: 2-[(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethyl-piperidine-3-carboxylic acid Openeye Name: 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethyl-piperidine-3-carboxylic acid CAS Name: 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethyl-3-piperidinecarboxylic acid IUPAC Name: 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethylpiperidine-3-carboxylic acid Traditional Name: 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-1-ethyl-nipecotic acid Formula: C22H24ClNO3S MolecularWeight: 417.94886

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCCC(C1OC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C(=O)O

Isomeric SMILES

CCN1CCCC(C1OC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C(=O)O

InChI

InChI=1S/C22H24ClNO3S/c1-2-24-11-5-7-16(22(25)26)21(24)27-18-12-14-6-3-4-8-19(14)28-20-10-9-15(23)13-17(18)20/h3-4,6,8-10,13,16,18,21H,2,5,7,11-12H2,1H3,(H,25,26)