[2-methoxy-4-[(E)-3-oxidanylidene-3-(thiophen-2-ylmethylamino)prop-1-enyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-methoxy-4-[(E)-3-oxidanylidene-3-(thiophen-2-ylmethylamino)prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-methoxy-4-[(E)-3-oxo-3-(2-thienylmethylamino)prop-1-enyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-methoxy-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-3-keto-3-(2-thenylamino)prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H21NO5S2 MolecularWeight: 443.53584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=CC(=O)NCC3=CC=CS3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C/C(=O)NCC3=CC=CS3)OC

InChI

InChI=1S/C22H21NO5S2/c1-16-5-9-19(10-6-16)30(25,26)28-20-11-7-17(14-21(20)27-2)8-12-22(24)23-15-18-4-3-13-29-18/h3-14H,15H2,1-2H3,(H,23,24)/b12-8+