3-[1-[4-(2-methylsulfanylphenyl)phenyl]-2,6-bis(oxidanylidene)-3-propyl-purin-7-yl]benzenecarbonitrile

Systemtic Name: 3-[1-[4-(2-methylsulfanylphenyl)phenyl]-2,6-bis(oxidanylidene)-3-propyl-purin-7-yl]benzenecarbonitrile Openeye Name: 3-[1-[4-(2-methylsulfanylphenyl)phenyl]-2,6-dioxo-3-propyl-purin-7-yl]benzonitrile CAS Name: 3-[1-[4-[2-(methylthio)phenyl]phenyl]-2,6-dioxo-3-propyl-7-purinyl]benzonitrile IUPAC Name: 3-[1-[4-(2-methylsulfanylphenyl)phenyl]-2,6-dioxo-3-propylpurin-7-yl]benzonitrile Traditional Name: 3-[2,6-diketo-1-[4-[2-(methylthio)phenyl]phenyl]-3-propyl-purin-7-yl]benzonitrile Formula: C28H23N5O2S MolecularWeight: 493.57952

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4SC)N(C=N2)C5=CC=CC(=C5)C#N

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4SC)N(C=N2)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C28H23N5O2S/c1-3-15-31-26-25(32(18-30-26)22-8-6-7-19(16-22)17-29)27(34)33(28(31)35)21-13-11-20(12-14-21)23-9-4-5-10-24(23)36-2/h4-14,16,18H,3,15H2,1-2H3