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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

InChI

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