3-[[6-bromanyl-3-(4-methoxycarbonyl-3-oxidanyl-phenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]propanoic acid

Systemtic Name: 3-[[6-bromanyl-3-(4-methoxycarbonyl-3-oxidanyl-phenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]propanoic acid Openeye Name: 3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonyl-phenyl)-4-oxo-quinazolin-2-yl]methylsulfanyl]propanoic acid CAS Name: 3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxo-2-quinazolinyl]methylthio]propanoic acid IUPAC Name: 3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid Traditional Name: 3-[[6-bromo-3-(4-carbomethoxy-3-hydroxy-phenyl)-4-keto-quinazolin-2-yl]methylthio]propionic acid Formula: C20H17BrN2O6S MolecularWeight: 493.32778

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCCC(=O)O)O

Isomeric SMILES

COC(=O)C1=C(C=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCCC(=O)O)O

InChI

InChI=1S/C20H17BrN2O6S/c1-29-20(28)13-4-3-12(9-16(13)24)23-17(10-30-7-6-18(25)26)22-15-5-2-11(21)8-14(15)19(23)27/h2-5,8-9,24H,6-7,10H2,1H3,(H,25,26)