methyl (2S)-2-[[3-(5-methylpyridin-2-yl)-4-oxidanylidene-1H-quinazolin-3-ium-2-yl]sulfanyl]propanoate

Systemtic Name: methyl (2S)-2-[[3-(5-methylpyridin-2-yl)-4-oxidanylidene-1H-quinazolin-3-ium-2-yl]sulfanyl]propanoate Openeye Name: methyl (2S)-2-[[3-(5-methyl-2-pyridyl)-4-oxo-1H-quinazolin-3-ium-2-yl]sulfanyl]propanoate CAS Name: (2S)-2-[[3-(5-methyl-2-pyridinyl)-4-oxo-1H-quinazolin-3-ium-2-yl]thio]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[3-(5-methylpyridin-2-yl)-4-oxo-1H-quinazolin-3-ium-2-yl]sulfanyl]propanoate Traditional Name: (2S)-2-[[4-keto-3-(5-methyl-2-pyridyl)-1H-quinazolin-3-ium-2-yl]thio]propionic acid methyl ester Formula: C18H18N3O3S+ MolecularWeight: 356.41882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C=C1)[N+]2=C(NC3=CC=CC=C3C2=O)SC(C)C(=O)OC

Isomeric SMILES

CC1=CN=C(C=C1)[N+]2=C(NC3=CC=CC=C3C2=O)S[C@@H](C)C(=O)OC

InChI

InChI=1S/C18H17N3O3S/c1-11-8-9-15(19-10-11)21-16(22)13-6-4-5-7-14(13)20-18(21)25-12(2)17(23)24-3/h4-10,12H,1-3H3/p+1/t12-/m0/s1