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

Systemtic Name: 4-[3-(3-fluoranyl-6-methoxy-quinolin-4-yl)-3-oxidanylidene-propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid Openeye Name: 4-[3-(3-fluoro-6-methoxy-4-quinolyl)-3-oxo-propyl]-1-[2-(2-thienylsulfanyl)ethyl]piperidine-3-carboxylic acid CAS Name: 4-[3-(3-fluoro-6-methoxy-4-quinolinyl)-3-oxopropyl]-1-[2-(thiophen-2-ylthio)ethyl]-3-piperidinecarboxylic acid IUPAC Name: 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid Traditional Name: 4-[3-(3-fluoro-6-methoxy-4-quinolyl)-3-keto-propyl]-1-[2-(2-thienylthio)ethyl]nipecotic acid Formula: C25H27FN2O4S2 MolecularWeight: 502.621283

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19H,4,7-10,12,15H2,1H3,(H,30,31)