5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine

C23H19ClN2S — CID 10178509

IUPAC5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine
SMILESClc1ccc(Sc2ccccc2/C=C/C2=NCCNc3ccccc32)cc1
InChIInChI=1S/C23H19ClN2S/c24-18-10-12-19(13-11-18)27-23-8-4-1-5-17(23)9-14-22-20-6-2-3-7-21(20)25-15-16-26-22/h1-14,25H,15-16H2/b14-9+
InChIKeyHDOXICZGARXLNX-NTEUORMPSA-N
MW390.94 g/mol
LogP6.42
Rot. Bonds4

About 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine

5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 10178509) has the molecular formula C23H19ClN2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID10178509
Molecular FormulaC23H19ClN2S
Molecular Weight390.94 g/mol
Exact Mass390.10
IUPAC Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine
SMILESClc1ccc(Sc2ccccc2/C=C/C2=NCCNc3ccccc32)cc1
InChIInChI=1S/C23H19ClN2S/c24-18-10-12-19(13-11-18)27-23-8-4-1-5-17(23)9-14-22-20-6-2-3-7-21(20)25-15-16-26-22/h1-14,25H,15-16H2/b14-9+
InChIKeyHDOXICZGARXLNX-NTEUORMPSA-N
XLogP6.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine (CID 10178509) is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine is Clc1ccc(Sc2ccccc2/C=C/C2=NCCNc3ccccc32)cc1.
What is the InChIKey of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is HDOXICZGARXLNX-NTEUORMPSA-N. The full InChI is InChI=1S/C23H19ClN2S/c24-18-10-12-19(13-11-18)27-23-8-4-1-5-17(23)9-14-22-20-6-2-3-7-21(20)25-15-16-26-22/h1-14,25H,15-16H2/b14-9+.
What are the key properties of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine?
5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 390.94 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 10178509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).