[3-(cyanomethyl)-4-oxidanylidene-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl 4-methylpentanoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl 4-methylpentanoate Openeye Name: [3-(cyanomethyl)-4-oxo-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl 4-methylpentanoate CAS Name: 4-methylpentanoic acid [3-(cyanomethyl)-4-oxo-5-phenyl-2-thieno[2,3-d]pyrimidinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl 4-methylpentanoate Traditional Name: 4-methylvaleric acid [3-(cyanomethyl)-4-keto-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)OCC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1CC#N

Isomeric SMILES

CC(C)CCC(=O)OCC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1CC#N

InChI

InChI=1S/C21H21N3O3S/c1-14(2)8-9-18(25)27-12-17-23-20-19(21(26)24(17)11-10-22)16(13-28-20)15-6-4-3-5-7-15/h3-7,13-14H,8-9,11-12H2,1-2H3