ethyl 2-[4-methoxy-6-oxidanylidene-2-(pyridin-1-ium-1-ylmethyl)pyran-3-yl]-2-phenylsulfanyl-ethanoate

Systemtic Name: ethyl 2-[4-methoxy-6-oxidanylidene-2-(pyridin-1-ium-1-ylmethyl)pyran-3-yl]-2-phenylsulfanyl-ethanoate Openeye Name: ethyl 2-[4-methoxy-6-oxo-2-(pyridin-1-ium-1-ylmethyl)pyran-3-yl]-2-phenylsulfanyl-acetate CAS Name: 2-[4-methoxy-6-oxo-2-(1-pyridin-1-iumylmethyl)-3-pyranyl]-2-(phenylthio)acetic acid ethyl ester IUPAC Name: ethyl 2-[4-methoxy-6-oxo-2-(pyridin-1-ium-1-ylmethyl)pyran-3-yl]-2-phenylsulfanylacetate Traditional Name: 2-[6-keto-4-methoxy-2-(pyridin-1-ium-1-ylmethyl)pyran-3-yl]-2-(phenylthio)acetic acid ethyl ester Formula: C22H22NO5S+ MolecularWeight: 412.47878

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=C(OC(=O)C=C1OC)C[N+]2=CC=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C(C1=C(OC(=O)C=C1OC)C[N+]2=CC=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C22H22NO5S/c1-3-27-22(25)21(29-16-10-6-4-7-11-16)20-17(26-2)14-19(24)28-18(20)15-23-12-8-5-9-13-23/h4-14,21H,3,15H2,1-2H3/q+1