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

Systemtic Name: 3-[(5-cyano-6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(5-cyano-6-ethyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(5-cyano-6-ethyl-4-keto-1H-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C15H13N3O3S MolecularWeight: 315.34702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H13N3O3S/c1-2-12-11(7-16)13(19)18-15(17-12)22-8-9-4-3-5-10(6-9)14(20)21/h3-6H,2,8H2,1H3,(H,20,21)(H,17,18,19)