methyl 2-[(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)amino]benzoate

Systemtic Name: methyl 2-[(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)amino]benzoate Openeye Name: methyl 2-[[5-nitro-6-(8-quinolylsulfanyl)pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[5-nitro-6-(8-quinolinylthio)-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate Traditional Name: 2-[[5-nitro-6-(8-quinolylthio)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C21H15N5O4S MolecularWeight: 433.4399

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H15N5O4S/c1-30-21(27)14-8-2-3-9-15(14)25-19-18(26(28)29)20(24-12-23-19)31-16-10-4-6-13-7-5-11-22-17(13)16/h2-12H,1H3,(H,23,24,25)