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

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(3-thiophenylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(3-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=CSC=C3)C4=CC=C(C=C4)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CSC=C3)C4=CC=C(C=C4)SC

InChI

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