ethyl 4-[[5-cyano-6-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 4-[[5-cyano-6-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 4-[[5-cyano-6-(2-ethoxy-2-oxo-ethyl)sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-cyano-6-[(2-ethoxy-2-oxoethyl)thio]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-cyano-6-[(2-ethoxy-2-keto-ethyl)thio]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C21H21N5O4S MolecularWeight: 439.48754

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=C(C2=C(N1)N=C(N=C2NC3=CC=C(C=C3)C(=O)OCC)C)C#N

Isomeric SMILES

CCOC(=O)CSC1=C(C2=C(N1)N=C(N=C2NC3=CC=C(C=C3)C(=O)OCC)C)C#N

InChI

InChI=1S/C21H21N5O4S/c1-4-29-16(27)11-31-20-15(10-22)17-18(23-12(3)24-19(17)26-20)25-14-8-6-13(7-9-14)21(28)30-5-2/h6-9H,4-5,11H2,1-3H3,(H2,23,24,25,26)