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

Systemtic Name: [7-acetyloxy-4-[(3-ethynylphenyl)amino]quinazolin-6-yl] ethanoate; 4-methylbenzenesulfonic acid Openeye Name: [7-acetoxy-4-(3-ethynylanilino)quinazolin-6-yl] acetate; 4-methylbenzenesulfonic acid CAS Name: acetic acid [7-acetyloxy-4-(3-ethynylanilino)-6-quinazolinyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: [7-acetyloxy-4-(3-ethynylanilino)quinazolin-6-yl] acetate; 4-methylbenzenesulfonic acid Traditional Name: acetic acid [7-acetoxy-4-(3-ethynylanilino)quinazolin-6-yl] ester; tosylic acid Formula: C27H23N3O7S MolecularWeight: 533.55242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC(=O)C

InChI

InChI=1S/C20H15N3O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1,5-11H,2-3H3,(H,21,22,23);2-5H,1H3,(H,8,9,10)