[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylate CAS Name: (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Traditional Name: (5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)C=C(S2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

Isomeric SMILES

C[C@H]1CCC2=C(C1)C=C(S2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

InChI

InChI=1S/C21H19N3O3S/c1-13-6-7-17-14(10-13)11-18(28-17)21(26)27-12-19-23-16-5-3-2-4-15(16)20(25)24(19)9-8-22/h2-5,11,13H,6-7,9-10,12H2,1H3/t13-/m0/s1