methyl 3-[(5-cyano-6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[(5-cyano-6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: methyl 3-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(5-cyano-6-ethyl-4-keto-1H-pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester Formula: C16H15N3O3S MolecularWeight: 329.3736

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15N3O3S/c1-3-13-12(8-17)14(20)19-16(18-13)23-9-10-5-4-6-11(7-10)15(21)22-2/h4-7H,3,9H2,1-2H3,(H,18,19,20)