4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid

Systemtic Name: 4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid Openeye Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid CAS Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid IUPAC Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid Traditional Name: 4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoic acid Formula: C20H17N3O3 MolecularWeight: 347.36728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H17N3O3/c1-3-10-23(16-7-5-15(6-8-16)20(25)26)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H,25,26)(H,21,22,24)