3-[2-[(5-ethyl-6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid

Systemtic Name: 3-[2-[(5-ethyl-6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid Openeye Name: 3-[[2-[(5-ethyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitro-benzoic acid CAS Name: 3-[[2-[(5-ethyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]-5-nitrobenzoic acid IUPAC Name: 3-[[2-[(5-ethyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid Traditional Name: 3-[[2-[(5-ethyl-4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]-5-nitro-benzoic acid Formula: C16H16N4O6S MolecularWeight: 392.38644

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(NC(=NC1=O)SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C

Isomeric SMILES

CCC1=C(NC(=NC1=O)SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C

InChI

InChI=1S/C16H16N4O6S/c1-3-12-8(2)17-16(19-14(12)22)27-7-13(21)18-10-4-9(15(23)24)5-11(6-10)20(25)26/h4-6H,3,7H2,1-2H3,(H,18,21)(H,23,24)(H,17,19,22)