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

Systemtic Name: 3-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]-6-oxidanylidene-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Openeye Name: 3-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile CAS Name: 3-(4-butylphenyl)-4-mercapto-2-[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]-6-oxo-1,2-dihydropyrimidine-5-carbonitrile IUPAC Name: 3-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Traditional Name: 3-(4-butylphenyl)-6-keto-4-mercapto-2-[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]-1,2-dihydropyrimidine-5-carbonitrile Formula: C31H29N5O2S MolecularWeight: 535.65926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CN(N=C3C4=CC=C(C=C4)OC)C5=CC=CC=C5

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CN(N=C3C4=CC=C(C=C4)OC)C5=CC=CC=C5

InChI

InChI=1S/C31H29N5O2S/c1-3-4-8-21-11-15-24(16-12-21)36-29(33-30(37)26(19-32)31(36)39)27-20-35(23-9-6-5-7-10-23)34-28(27)22-13-17-25(38-2)18-14-22/h5-7,9-18,20,29,39H,3-4,8H2,1-2H3,(H,33,37)