9-methoxy-7-(4-methylsulfanylphenyl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(2-thenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H24NO2S2+ MolecularWeight: 398.56146

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CS3)C4=CC=C(C=C4)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CS3)C4=CC=C(C=C4)SC

InChI

InChI=1S/C22H23NO2S2/c1-24-21-13-17(16-5-7-19(26-2)8-6-16)12-18-14-23(9-10-25-22(18)21)15-20-4-3-11-27-20/h3-8,11-13H,9-10,14-15H2,1-2H3/p+1