ethyl 4-[(5-cyano-6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: ethyl 4-[(5-cyano-6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: ethyl 4-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(5-cyano-6-ethyl-4-keto-1H-pyrimidin-2-yl)thio]methyl]benzoic acid ethyl ester Formula: C17H17N3O3S MolecularWeight: 343.40018

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=O)N=C(N1)SCC2=CC=C(C=C2)C(=O)OCC)C#N

Isomeric SMILES

CCC1=C(C(=O)N=C(N1)SCC2=CC=C(C=C2)C(=O)OCC)C#N

InChI

InChI=1S/C17H17N3O3S/c1-3-14-13(9-18)15(21)20-17(19-14)24-10-11-5-7-12(8-6-11)16(22)23-4-2/h5-8H,3-4,10H2,1-2H3,(H,19,20,21)