2-methyl-2-[4-[4-(4-oxidanylidene-2-propyl-quinazolin-3-yl)butylamino]phenyl]sulfanyl-propanoic acid

Systemtic Name: 2-methyl-2-[4-[4-(4-oxidanylidene-2-propyl-quinazolin-3-yl)butylamino]phenyl]sulfanyl-propanoic acid Openeye Name: 2-methyl-2-[4-[4-(4-oxo-2-propyl-quinazolin-3-yl)butylamino]phenyl]sulfanyl-propanoic acid CAS Name: 2-methyl-2-[[4-[4-(4-oxo-2-propyl-3-quinazolinyl)butylamino]phenyl]thio]propanoic acid IUPAC Name: 2-methyl-2-[4-[4-(4-oxo-2-propylquinazolin-3-yl)butylamino]phenyl]sulfanylpropanoic acid Traditional Name: 2-[[4-[4-(4-keto-2-propyl-quinazolin-3-yl)butylamino]phenyl]thio]-2-methyl-propionic acid Formula: C25H31N3O3S MolecularWeight: 453.59694

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=CC=CC=C2C(=O)N1CCCCNC3=CC=C(C=C3)SC(C)(C)C(=O)O

Isomeric SMILES

CCCC1=NC2=CC=CC=C2C(=O)N1CCCCNC3=CC=C(C=C3)SC(C)(C)C(=O)O

InChI

InChI=1S/C25H31N3O3S/c1-4-9-22-27-21-11-6-5-10-20(21)23(29)28(22)17-8-7-16-26-18-12-14-19(15-13-18)32-25(2,3)24(30)31/h5-6,10-15,26H,4,7-9,16-17H2,1-3H3,(H,30,31)