methyl 2-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate

Systemtic Name: methyl 2-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate Openeye Name: methyl 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate CAS Name: 2-[[(1-oxido-2-pyridin-1-iumyl)thio]methyl]-4-phenyl-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-4-phenylquinoline-3-carboxylate Traditional Name: 2-[[(1-oxidopyridin-1-ium-2-yl)thio]methyl]-4-phenyl-quinoline-3-carboxylic acid methyl ester Formula: C23H18N2O3S MolecularWeight: 402.46562

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=CC=CC=[N+]3[O-])C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=CC=CC=[N+]3[O-])C4=CC=CC=C4

InChI

InChI=1S/C23H18N2O3S/c1-28-23(26)22-19(15-29-20-13-7-8-14-25(20)27)24-18-12-6-5-11-17(18)21(22)16-9-3-2-4-10-16/h2-14H,15H2,1H3