2-[[6-(4-chlorophenyl)-5-cyano-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

Systemtic Name: 2-[[6-(4-chlorophenyl)-5-cyano-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]propanoic acid Openeye Name: 2-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid CAS Name: 2-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]thio]propanoic acid IUPAC Name: 2-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid Traditional Name: 2-[[6-(4-chlorophenyl)-5-cyano-4-keto-1H-pyrimidin-2-yl]thio]propionic acid Formula: C14H10ClN3O3S MolecularWeight: 335.7655

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=NC(=O)C(=C(N1)C2=CC=C(C=C2)Cl)C#N

Isomeric SMILES

CC(C(=O)O)SC1=NC(=O)C(=C(N1)C2=CC=C(C=C2)Cl)C#N

InChI

InChI=1S/C14H10ClN3O3S/c1-7(13(20)21)22-14-17-11(10(6-16)12(19)18-14)8-2-4-9(15)5-3-8/h2-5,7H,1H3,(H,20,21)(H,17,18,19)