2-[[3-(2,5-dimethylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]ethanenitrile

Systemtic Name: 2-[[3-(2,5-dimethylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]ethanenitrile Openeye Name: 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetonitrile CAS Name: 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]acetonitrile IUPAC Name: 2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetonitrile Traditional Name: 2-[[3-(2,5-dimethylphenyl)-4-keto-5H-pyrimid[5,4-b]indol-2-yl]thio]acetonitrile Formula: C20H16N4OS MolecularWeight: 360.43224

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC#N

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC#N

InChI

InChI=1S/C20H16N4OS/c1-12-7-8-13(2)16(11-12)24-19(25)18-17(23-20(24)26-10-9-21)14-5-3-4-6-15(14)22-18/h3-8,11,22H,10H2,1-2H3