methyl 4-[2-[4-oxidanylidene-2-(phenylmethylsulfanyl)-1H-pyrimidin-6-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[4-oxidanylidene-2-(phenylmethylsulfanyl)-1H-pyrimidin-6-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(2-benzylsulfanyl-4-oxo-1H-pyrimidin-6-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-oxo-2-(phenylmethylthio)-1H-pyrimidin-6-yl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(2-benzylsulfanyl-4-oxo-1H-pyrimidin-6-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-[2-(benzylthio)-4-keto-1H-pyrimidin-6-yl]acetyl]amino]benzoic acid methyl ester Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CC2=CC(=O)N=C(N2)SCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CC2=CC(=O)N=C(N2)SCC3=CC=CC=C3

InChI

InChI=1S/C21H19N3O4S/c1-28-20(27)15-7-9-16(10-8-15)22-18(25)11-17-12-19(26)24-21(23-17)29-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,22,25)(H,23,24,26)