methyl 2-[2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanoylamino]benzoate bromide

Systemtic Name: methyl 2-[2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanoylamino]benzoate bromide Openeye Name: methyl 2-[[2-[4-(2-thienyl)pyrimidin-1-ium-1-yl]acetyl]amino]benzoate bromide CAS Name: 2-[[1-oxo-2-(4-thiophen-2-yl-1-pyrimidin-1-iumyl)ethyl]amino]benzoic acid methyl ester bromide IUPAC Name: methyl 2-[[2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)acetyl]amino]benzoate bromide Traditional Name: 2-[[2-[4-(2-thienyl)pyrimidin-1-ium-1-yl]acetyl]amino]benzoic acid methyl ester bromide Formula: C18H16BrN3O3S MolecularWeight: 434.30694

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3.[Br-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3.[Br-]

InChI

InChI=1S/C18H15N3O3S.BrH/c1-24-18(23)13-5-2-3-6-14(13)20-17(22)11-21-9-8-15(19-12-21)16-7-4-10-25-16;/h2-10,12H,11H2,1H3;1H