4-(5-cyano-4-oxidanylidene-2-propan-2-ylsulfanyl-1H-pyrimidin-6-yl)benzoic acid

Systemtic Name: 4-(5-cyano-4-oxidanylidene-2-propan-2-ylsulfanyl-1H-pyrimidin-6-yl)benzoic acid Openeye Name: 4-(5-cyano-2-isopropylsulfanyl-4-oxo-1H-pyrimidin-6-yl)benzoic acid CAS Name: 4-[5-cyano-4-oxo-2-(propan-2-ylthio)-1H-pyrimidin-6-yl]benzoic acid IUPAC Name: 4-(5-cyano-4-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-6-yl)benzoic acid Traditional Name: 4-[5-cyano-2-(isopropylthio)-4-keto-1H-pyrimidin-6-yl]benzoic acid Formula: C15H13N3O3S MolecularWeight: 315.34702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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