1-(2-butylsulfanylethyl)-4-[3-(3-chloranyl-6-methoxy-quinolin-4-yl)-3-oxidanylidene-propyl]piperidine-3-carboxylic acid

Systemtic Name: 1-(2-butylsulfanylethyl)-4-[3-(3-chloranyl-6-methoxy-quinolin-4-yl)-3-oxidanylidene-propyl]piperidine-3-carboxylic acid Openeye Name: 1-(2-butylsulfanylethyl)-4-[3-(3-chloro-6-methoxy-4-quinolyl)-3-oxo-propyl]piperidine-3-carboxylic acid CAS Name: 1-[2-(butylthio)ethyl]-4-[3-(3-chloro-6-methoxy-4-quinolinyl)-3-oxopropyl]-3-piperidinecarboxylic acid IUPAC Name: 1-(2-butylsulfanylethyl)-4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-(butylthio)ethyl]-4-[3-(3-chloro-6-methoxy-4-quinolyl)-3-keto-propyl]nipecotic acid Formula: C25H33ClN2O4S MolecularWeight: 493.05852

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSCCN1CCC(C(C1)C(=O)O)CCC(=O)C2=C3C=C(C=CC3=NC=C2Cl)OC

Isomeric SMILES

CCCCSCCN1CCC(C(C1)C(=O)O)CCC(=O)C2=C3C=C(C=CC3=NC=C2Cl)OC

InChI

InChI=1S/C25H33ClN2O4S/c1-3-4-12-33-13-11-28-10-9-17(20(16-28)25(30)31)5-8-23(29)24-19-14-18(32-2)6-7-22(19)27-15-21(24)26/h6-7,14-15,17,20H,3-5,8-13,16H2,1-2H3,(H,30,31)