2-[[4-[(2-azanyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanyl]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: 2-[[4-[(2-azanyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanyl]phenyl]carbonylamino]pentanedioic acid Openeye Name: 2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid CAS Name: 2-[[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methylthio]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid Traditional Name: 2-[[4-[(2-amino-4-keto-1H-quinazolin-6-yl)methylthio]benzoyl]amino]glutaric acid Formula: C21H20N4O6S MolecularWeight: 456.4717

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)SCC2=CC3=C(C=C2)NC(=NC3=O)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)SCC2=CC3=C(C=C2)NC(=NC3=O)N

InChI

InChI=1S/C21H20N4O6S/c22-21-24-15-6-1-11(9-14(15)19(29)25-21)10-32-13-4-2-12(3-5-13)18(28)23-16(20(30)31)7-8-17(26)27/h1-6,9,16H,7-8,10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)