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

C23H20Cl2N2S — CID 22742326

IUPAC5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.Clc1ccc(Sc2ccccc2/C=C/C2=NCCNc3ccccc32)cc1
InChIInChI=1S/C23H19ClN2S.ClH/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;1H/b14-9+;
InChIKeyDPYWCTZGDFAGAL-KYIGKLDSSA-N
MW427.40 g/mol
LogP6.84
Rot. Bonds4

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

5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride (PubChem CID 22742326) has the molecular formula C23H20Cl2N2S and a molecular weight of 427.40 g/mol. Its IUPAC name is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
PubChem CID22742326
Molecular FormulaC23H20Cl2N2S
Molecular Weight427.40 g/mol
Exact Mass426.07
IUPAC Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.Clc1ccc(Sc2ccccc2/C=C/C2=NCCNc3ccccc32)cc1
InChIInChI=1S/C23H19ClN2S.ClH/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;1H/b14-9+;
InChIKeyDPYWCTZGDFAGAL-KYIGKLDSSA-N
XLogP6.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 56.84
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;hydrochloride?
The IUPAC name of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride (CID 22742326) is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DPYWCTZGDFAGAL-KYIGKLDSSA-N. The full InChI is InChI=1S/C23H19ClN2S.ClH/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;1H/b14-9+;.
What are the key properties of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride?
5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine;hydrochloride has a molecular weight of 427.40 g/mol, XLogP of 6.84, 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;hydrochloride is sourced from PubChem (CID 22742326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).