ethyl 3-[5-cyano-4-methanethioyl-6-[[3-methyl-2,5-bis(oxidanylidene)pyrrol-1-yl]amino]pyrimidin-2-yl]benzoate

Systemtic Name: ethyl 3-[5-cyano-4-methanethioyl-6-[[3-methyl-2,5-bis(oxidanylidene)pyrrol-1-yl]amino]pyrimidin-2-yl]benzoate Openeye Name: ethyl 3-[5-cyano-4-methanethioyl-6-[(3-methyl-2,5-dioxo-pyrrol-1-yl)amino]pyrimidin-2-yl]benzoate CAS Name: 3-[5-cyano-4-methanethioyl-6-[(3-methyl-2,5-dioxo-1-pyrrolyl)amino]-2-pyrimidinyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[5-cyano-4-methanethioyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidin-2-yl]benzoate Traditional Name: 3-[4-(citraconimidoamino)-5-cyano-6-thioformyl-pyrimidin-2-yl]benzoic acid ethyl ester Formula: C20H15N5O4S MolecularWeight: 421.4292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC(=C1)C2=NC(=C(C(=N2)NN3C(=O)C=C(C3=O)C)C#N)C=S

Isomeric SMILES

CCOC(=O)C1=CC=CC(=C1)C2=NC(=C(C(=N2)NN3C(=O)C=C(C3=O)C)C#N)C=S

InChI

InChI=1S/C20H15N5O4S/c1-3-29-20(28)13-6-4-5-12(8-13)17-22-15(10-30)14(9-21)18(23-17)24-25-16(26)7-11(2)19(25)27/h4-8,10H,3H2,1-2H3,(H,22,23,24)