5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

C25H24Cl2FN3O2S — CID 22742228

IUPAC5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cc([N+](=O)[O-])ccc2SCc2ccccc2)c2ccc(F)cc21.Cl.Cl
InChIInChI=1S/C25H22FN3O2S.2ClH/c1-28-14-13-27-23(22-10-8-20(26)16-24(22)28)11-7-19-15-21(29(30)31)9-12-25(19)32-17-18-5-3-2-4-6-18;;/h2-12,15-16H,13-14,17H2,1H3;2*1H/b11-7+;;
InChIKeyKFCOQJWJXXVPSH-FCVAESPPSA-N
MW520.46 g/mol
LogP6.82
Rot. Bonds6

About 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742228) has the molecular formula C25H24Cl2FN3O2S and a molecular weight of 520.46 g/mol. Its IUPAC name is 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
PubChem CID22742228
Molecular FormulaC25H24Cl2FN3O2S
Molecular Weight520.46 g/mol
Exact Mass519.10
IUPAC Name5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cc([N+](=O)[O-])ccc2SCc2ccccc2)c2ccc(F)cc21.Cl.Cl
InChIInChI=1S/C25H22FN3O2S.2ClH/c1-28-14-13-27-23(22-10-8-20(26)16-24(22)28)11-7-19-15-21(29(30)31)9-12-25(19)32-17-18-5-3-2-4-6-18;;/h2-12,15-16H,13-14,17H2,1H3;2*1H/b11-7+;;
InChIKeyKFCOQJWJXXVPSH-FCVAESPPSA-N
XLogP6.82
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742241
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632980
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
1-(4-fluorophenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148839
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
CID 156828123
1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 120971867
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The IUPAC name of 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742228) is 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is CN1CCN=C(/C=C/c2cc([N+](=O)[O-])ccc2SCc2ccccc2)c2ccc(F)cc21.Cl.Cl.
What is the InChIKey of 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The InChIKey is KFCOQJWJXXVPSH-FCVAESPPSA-N. The full InChI is InChI=1S/C25H22FN3O2S.2ClH/c1-28-14-13-27-23(22-10-8-20(26)16-24(22)28)11-7-19-15-21(29(30)31)9-12-25(19)32-17-18-5-3-2-4-6-18;;/h2-12,15-16H,13-14,17H2,1H3;2*1H/b11-7+;;.
What are the key properties of 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 520.46 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 22742228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).