ethyl 2-[[3-(4-methylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate

Systemtic Name: ethyl 2-[[3-(4-methylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate Openeye Name: ethyl 2-[[4-oxo-3-(p-tolyl)-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate CAS Name: 2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate Traditional Name: 2-[[4-keto-3-(p-tolyl)-5H-pyrimid[5,4-b]indol-2-yl]thio]propionic acid ethyl ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)C)NC4=CC=CC=C42

Isomeric SMILES

CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)C)NC4=CC=CC=C42

InChI

InChI=1S/C22H21N3O3S/c1-4-28-21(27)14(3)29-22-24-18-16-7-5-6-8-17(16)23-19(18)20(26)25(22)15-11-9-13(2)10-12-15/h5-12,14,23H,4H2,1-3H3