[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C22H20N4O5S MolecularWeight: 452.483

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

Isomeric SMILES

CS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

InChI

InChI=1S/C22H20N4O5S/c1-32(29,30)26-13-16-7-3-2-6-15(16)12-19(26)22(28)31-14-20-24-18-9-5-4-8-17(18)21(27)25(20)11-10-23/h2-9,19H,11-14H2,1H3/t19-/m0/s1