4-methylsulfanyl-2-[(2-phenylquinazolin-4-yl)amino]butanoic acid; molecular hydrogen; dihydrochloride

Systemtic Name: 4-methylsulfanyl-2-[(2-phenylquinazolin-4-yl)amino]butanoic acid; molecular hydrogen; dihydrochloride Openeye Name: 4-methylsulfanyl-2-[(2-phenylquinazolin-4-yl)amino]butanoic acid; molecular hydrogen; dihydrochloride CAS Name: 4-(methylthio)-2-[(2-phenyl-4-quinazolinyl)amino]butanoic acid; molecular hydrogen; dihydrochloride IUPAC Name: 4-methylsulfanyl-2-[(2-phenylquinazolin-4-yl)amino]butanoic acid; molecular hydrogen; dihydrochloride Traditional Name: 4-(methylthio)-2-[(2-phenylquinazolin-4-yl)amino]butyric acid; molecular hydrogen; dihydrochloride Formula: C19H23Cl2N3O2S MolecularWeight: 428.37582

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Descriptors Computed from Structure

Canonical SMILES:

[HH].CSCCC(C(=O)O)NC1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3.Cl.Cl

Isomeric SMILES

[HH].CSCCC(C(=O)O)NC1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3.Cl.Cl

InChI

InChI=1S/C19H19N3O2S.2ClH.H2/c1-25-12-11-16(19(23)24)21-18-14-9-5-6-10-15(14)20-17(22-18)13-7-3-2-4-8-13;;;/h2-10,16H,11-12H2,1H3,(H,23,24)(H,20,21,22);3*1H