[6-methyl-5-[(2S)-2-methylbutyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 3-cyanobenzoate

Systemtic Name: [6-methyl-5-[(2S)-2-methylbutyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 3-cyanobenzoate Openeye Name: [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl ester IUPAC Name: [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid [4-keto-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-2-yl]methyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC=CC(=C3)C#N)C

Isomeric SMILES

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC=CC(=C3)C#N)C

InChI

InChI=1S/C21H21N3O3S/c1-4-12(2)8-16-13(3)28-20-18(16)19(25)23-17(24-20)11-27-21(26)15-7-5-6-14(9-15)10-22/h5-7,9,12H,4,8,11H2,1-3H3,(H,23,24,25)/t12-/m0/s1