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

Systemtic Name: 3-[[6-bromanyl-3-(4-ethoxycarbonylphenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]propanoic acid Openeye Name: 3-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxo-quinazolin-2-yl]methylsulfanyl]propanoic acid CAS Name: 3-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxo-2-quinazolinyl]methylthio]propanoic acid IUPAC Name: 3-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid Traditional Name: 3-[[6-bromo-3-(4-carbethoxyphenyl)-4-keto-quinazolin-2-yl]methylthio]propionic acid Formula: C21H19BrN2O5S MolecularWeight: 491.35496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19BrN2O5S/c1-2-29-21(28)13-3-6-15(7-4-13)24-18(12-30-10-9-19(25)26)23-17-8-5-14(22)11-16(17)20(24)27/h3-8,11H,2,9-10,12H2,1H3,(H,25,26)