4-[3-(6-methoxyquinolin-4-yl)-3-oxidanylidene-propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

Systemtic Name: 4-[3-(6-methoxyquinolin-4-yl)-3-oxidanylidene-propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid Openeye Name: 4-[3-(6-methoxy-4-quinolyl)-3-oxo-propyl]-1-[2-(2-thienylsulfanyl)ethyl]piperidine-3-carboxylic acid CAS Name: 4-[3-(6-methoxy-4-quinolinyl)-3-oxopropyl]-1-[2-(thiophen-2-ylthio)ethyl]-3-piperidinecarboxylic acid IUPAC Name: 4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid Traditional Name: 4-[3-keto-3-(6-methoxy-4-quinolyl)propyl]-1-[2-(2-thienylthio)ethyl]nipecotic acid Formula: C25H28N2O4S2 MolecularWeight: 484.63082

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCN(CC3C(=O)O)CCSC4=CC=CS4

Isomeric SMILES

COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCN(CC3C(=O)O)CCSC4=CC=CS4

InChI

InChI=1S/C25H28N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21H,4,7,9,11-12,14,16H2,1H3,(H,29,30)