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

Systemtic Name: 3-[(5-cyano-4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 3-[(5-cyano-4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(5-cyano-4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]methyl]benzoate IUPAC Name: 3-[(5-cyano-4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(5-cyano-4-keto-6-propyl-1H-pyrimidin-2-yl)thio]methyl]benzoate Formula: C16H14N3O3S- MolecularWeight: 328.36566

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N=C(N1)SCC2=CC=CC(=C2)C(=O)[O-])C#N

Isomeric SMILES

CCCC1=C(C(=O)N=C(N1)SCC2=CC=CC(=C2)C(=O)[O-])C#N

InChI

InChI=1S/C16H15N3O3S/c1-2-4-13-12(8-17)14(20)19-16(18-13)23-9-10-5-3-6-11(7-10)15(21)22/h3,5-7H,2,4,9H2,1H3,(H,21,22)(H,18,19,20)/p-1