methyl 2-[2-(6-azanyl-4-oxidanylidene-1-phenethyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 2-[2-(6-azanyl-4-oxidanylidene-1-phenethyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 2-[[2-(6-amino-4-oxo-1-phenethyl-pyrimidin-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 2-[[2-[(6-amino-4-oxo-1-phenethyl-2-pyrimidinyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-(6-amino-4-oxo-1-phenethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 2-[[2-[(6-amino-4-keto-1-phenethyl-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C22H22N4O4S MolecularWeight: 438.49948

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC(=O)C=C(N2CCC3=CC=CC=C3)N

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC(=O)C=C(N2CCC3=CC=CC=C3)N

InChI

InChI=1S/C22H22N4O4S/c1-30-21(29)16-9-5-6-10-17(16)24-20(28)14-31-22-25-19(27)13-18(23)26(22)12-11-15-7-3-2-4-8-15/h2-10,13H,11-12,14,23H2,1H3,(H,24,28)