2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]-3-(4-ethylphenyl)-6-oxidanylidene-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

Systemtic Name: 2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]-3-(4-ethylphenyl)-6-oxidanylidene-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Openeye Name: 2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile CAS Name: 2-[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]-3-(4-ethylphenyl)-4-mercapto-6-oxo-1,2-dihydropyrimidine-5-carbonitrile IUPAC Name: 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Traditional Name: 2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]-3-(4-ethylphenyl)-6-keto-4-mercapto-1,2-dihydropyrimidine-5-carbonitrile Formula: C28H22ClN5OS MolecularWeight: 512.02518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5

Isomeric SMILES

CCC1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C28H22ClN5OS/c1-2-18-8-14-22(15-9-18)34-26(31-27(35)23(16-30)28(34)36)24-17-33(21-6-4-3-5-7-21)32-25(24)19-10-12-20(29)13-11-19/h3-15,17,26,36H,2H2,1H3,(H,31,35)