2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

Systemtic Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone Openeye Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone CAS Name: 2-[(4-methoxy-3-nitrophenyl)methylthio]-1-[2-(4-methoxyphenyl)-1-azepanyl]ethanone IUPAC Name: 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone Traditional Name: 2-[(4-methoxy-3-nitro-benzyl)thio]-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCCN2C(=O)CSCC3=CC(=C(C=C3)OC)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)C2CCCCCN2C(=O)CSCC3=CC(=C(C=C3)OC)[N+](=O)[O-]

InChI

InChI=1S/C23H28N2O5S/c1-29-19-10-8-18(9-11-19)20-6-4-3-5-13-24(20)23(26)16-31-15-17-7-12-22(30-2)21(14-17)25(27)28/h7-12,14,20H,3-6,13,15-16H2,1-2H3