[7-methoxy-4-[4-[(phenylmethyl)carbamothioyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate

Systemtic Name: [7-methoxy-4-[4-[(phenylmethyl)carbamothioyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate Openeye Name: [4-[4-(benzylcarbamothioyl)piperazin-1-yl]-7-methoxy-quinazolin-6-yl] methanesulfonate CAS Name: methanesulfonic acid [7-methoxy-4-[4-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1-piperazinyl]-6-quinazolinyl] ester IUPAC Name: [4-[4-(benzylcarbamothioyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl] methanesulfonate Traditional Name: methanesulfonic acid [4-[4-(benzylthiocarbamoyl)piperazino]-7-methoxy-quinazolin-6-yl] ester Formula: C22H25N5O4S2 MolecularWeight: 487.595

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=S)NCC4=CC=CC=C4)OS(=O)(=O)C

Isomeric SMILES

COC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=S)NCC4=CC=CC=C4)OS(=O)(=O)C

InChI

InChI=1S/C22H25N5O4S2/c1-30-19-13-18-17(12-20(19)31-33(2,28)29)21(25-15-24-18)26-8-10-27(11-9-26)22(32)23-14-16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,32)