methyl 4-oxidanylidene-3-(pyridin-1-ium-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 4-oxidanylidene-3-(pyridin-1-ium-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate Openeye Name: methyl 4-oxo-3-(pyridin-1-ium-3-ylmethyl)-2-thioxo-1H-quinazoline-7-carboxylate CAS Name: 4-oxo-3-(3-pyridin-1-iumylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 4-oxo-3-(pyridin-1-ium-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate Traditional Name: 4-keto-3-(pyridin-1-ium-3-ylmethyl)-2-thioxo-1H-quinazoline-7-carboxylic acid methyl ester Formula: C16H14N3O3S+ MolecularWeight: 328.36566

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=C[NH+]=CC=C3

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=C[NH+]=CC=C3

InChI

InChI=1S/C16H13N3O3S/c1-22-15(21)11-4-5-12-13(7-11)18-16(23)19(14(12)20)9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,23)/p+1