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

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl (5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylate CAS Name: (5S)-5-ethyl-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-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Traditional Name: (5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C22H21N3O3S MolecularWeight: 407.48544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1CCC2=C(C1)C=C(S2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O3S/c1-2-14-7-8-18-15(11-14)12-19(29-18)22(27)28-13-20-24-17-6-4-3-5-16(17)21(26)25(20)10-9-23/h3-6,12,14H,2,7-8,10-11,13H2,1H3/t14-/m0/s1