1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine

Systemtic Name: 1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine Openeye Name: 1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylsulfanyl)phenyl]vinyl]-2,3-dihydro-1,4-benzodiazepine CAS Name: 1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylthio)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine IUPAC Name: 1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine Traditional Name: 1-methyl-5-[(E)-2-[5-nitro-2-(3-phenylpropylthio)phenyl]vinyl]-2,3-dihydro-1,4-benzodiazepine Formula: C27H27N3O2S MolecularWeight: 457.58718

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN=C(C2=CC=CC=C21)C=CC3=C(C=CC(=C3)[N+](=O)[O-])SCCCC4=CC=CC=C4

Isomeric SMILES

CN1CCN=C(C2=CC=CC=C21)/C=C/C3=C(C=CC(=C3)[N+](=O)[O-])SCCCC4=CC=CC=C4

InChI

InChI=1S/C27H27N3O2S/c1-29-18-17-28-25(24-11-5-6-12-26(24)29)15-13-22-20-23(30(31)32)14-16-27(22)33-19-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-16,20H,7,10,17-19H2,1H3/b15-13+