4-[(4-cyanophenyl)methylsulfanyl]-6-methyl-2-oxidanylidene-1H-pyrimidine-5-carboxylic acid

Systemtic Name: 4-[(4-cyanophenyl)methylsulfanyl]-6-methyl-2-oxidanylidene-1H-pyrimidine-5-carboxylic acid Openeye Name: 4-[(4-cyanophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid CAS Name: 4-[(4-cyanophenyl)methylthio]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid IUPAC Name: 4-[(4-cyanophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid Traditional Name: 4-[(4-cyanobenzyl)thio]-2-keto-6-methyl-1H-pyrimidine-5-carboxylic acid Formula: C14H11N3O3S MolecularWeight: 301.32044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=O)N1)SCC2=CC=C(C=C2)C#N)C(=O)O

Isomeric SMILES

CC1=C(C(=NC(=O)N1)SCC2=CC=C(C=C2)C#N)C(=O)O

InChI

InChI=1S/C14H11N3O3S/c1-8-11(13(18)19)12(17-14(20)16-8)21-7-10-4-2-9(6-15)3-5-10/h2-5H,7H2,1H3,(H,18,19)(H,16,17,20)