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

Systemtic Name: 1-ethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]piperidine-3-carboxylic acid Openeye Name: 1-ethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]piperidine-3-carboxylic acid CAS Name: 1-ethyl-2-[[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]oxy]-3-piperidinecarboxylic acid IUPAC Name: 1-ethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]piperidine-3-carboxylic acid Traditional Name: 1-ethyl-2-[[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]oxy]nipecotic acid Formula: C23H27NO3S2 MolecularWeight: 429.59538

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27NO3S2/c1-3-24-12-6-8-17(23(25)26)22(24)27-19-13-15-7-4-5-9-20(15)29-21-11-10-16(28-2)14-18(19)21/h4-5,7,9-11,14,17,19,22H,3,6,8,12-13H2,1-2H3,(H,25,26)