[7-acetyloxy-4-[(3-ethynylphenyl)amino]quinazolin-6-yl] ethanoate; benzenesulfonic acid

Systemtic Name: [7-acetyloxy-4-[(3-ethynylphenyl)amino]quinazolin-6-yl] ethanoate; benzenesulfonic acid Openeye Name: [7-acetoxy-4-(3-ethynylanilino)quinazolin-6-yl] acetate; benzenesulfonic acid CAS Name: acetic acid [7-acetyloxy-4-(3-ethynylanilino)-6-quinazolinyl] ester; benzenesulfonic acid IUPAC Name: [7-acetyloxy-4-(3-ethynylanilino)quinazolin-6-yl] acetate; benzenesulfonic acid Traditional Name: acetic acid [7-acetoxy-4-(3-ethynylanilino)quinazolin-6-yl] ester; besylic acid Formula: C26H21N3O7S MolecularWeight: 519.52584

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC(=O)C.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC(=O)C.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C20H15N3O4.C6H6O3S/c1-4-14-6-5-7-15(8-14)23-20-16-9-18(26-12(2)24)19(27-13(3)25)10-17(16)21-11-22-20;7-10(8,9)6-4-2-1-3-5-6/h1,5-11H,2-3H3,(H,21,22,23);1-5H,(H,7,8,9)