ethyl 3-[(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)amino]benzoate

Systemtic Name: ethyl 3-[(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)amino]benzoate Openeye Name: ethyl 3-[[5-nitro-6-(8-quinolylsulfanyl)pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-nitro-6-(8-quinolinylthio)-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate Traditional Name: 3-[[5-nitro-6-(8-quinolylthio)pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C22H17N5O4S MolecularWeight: 447.46648

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H17N5O4S/c1-2-31-22(28)15-7-3-9-16(12-15)26-20-19(27(29)30)21(25-13-24-20)32-17-10-4-6-14-8-5-11-23-18(14)17/h3-13H,2H2,1H3,(H,24,25,26)