5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride

C22H19Cl3N2S — CID 22742211

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3cccs3)cc21.Cl
InChIInChI=1S/C22H18Cl2N2S.ClH/c1-26-11-10-25-20(9-5-15-4-8-18(23)19(24)13-15)17-7-6-16(14-21(17)26)22-3-2-12-27-22;/h2-9,12-14H,10-11H2,1H3;1H/b9-5+;
InChIKeyYPZJTYMEGMJKIT-SZKNIZGXSA-N
MW449.83 g/mol
LogP7.10
Rot. Bonds3

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (PubChem CID 22742211) has the molecular formula C22H19Cl3N2S and a molecular weight of 449.83 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
PubChem CID22742211
Molecular FormulaC22H19Cl3N2S
Molecular Weight449.83 g/mol
Exact Mass448.03
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3cccs3)cc21.Cl
InChIInChI=1S/C22H18Cl2N2S.ClH/c1-26-11-10-25-20(9-5-15-4-8-18(23)19(24)13-15)17-7-6-16(14-21(17)26)22-3-2-12-27-22;/h2-9,12-14H,10-11H2,1H3;1H/b9-5+;
InChIKeyYPZJTYMEGMJKIT-SZKNIZGXSA-N
XLogP7.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (CID 22742211) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3cccs3)cc21.Cl.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is YPZJTYMEGMJKIT-SZKNIZGXSA-N. The full InChI is InChI=1S/C22H18Cl2N2S.ClH/c1-26-11-10-25-20(9-5-15-4-8-18(23)19(24)13-15)17-7-6-16(14-21(17)26)22-3-2-12-27-22;/h2-9,12-14H,10-11H2,1H3;1H/b9-5+;.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 449.83 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-thiophen-2-yl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 22742211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).