5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

C25H24Cl4N2S — CID 22742380

About 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742380) has the molecular formula C25H24Cl4N2S and a molecular weight of 526.36 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

• Compound Name: 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
• PubChem CID: 22742380
• Molecular Formula: C25H24Cl4N2S
• Molecular Weight: 526.36 g/mol
• Exact Mass: 524.04
• IUPAC Name: 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
• SMILES: CN1CCN=C(/C=C/c2ccccc2SCc2ccc(Cl)c(Cl)c2)c2ccccc21.Cl.Cl
• InChI: InChI=1S/C25H22Cl2N2S.2ClH/c1-29-15-14-28-23(20-7-3-4-8-24(20)29)13-11-19-6-2-5-9-25(19)30-17-18-10-12-21(26)22(27)16-18;;/h2-13,16H,14-15,17H2,1H3;2*1H/b13-11+
• InChIKey: VIBJWIVOOKQQNS-UAIOKUCGSA-N
• XLogP: 8.08
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.36
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?

The IUPAC name of 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742380) is 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

What is the SMILES notation for 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?

The canonical SMILES for 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is CN1CCN=C(/C=C/c2ccccc2SCc2ccc(Cl)c(Cl)c2)c2ccccc21.Cl.Cl.

What is the InChIKey of 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?

The InChIKey is VIBJWIVOOKQQNS-UAIOKUCGSA-N. The full InChI is InChI=1S/C25H22Cl2N2S.2ClH/c1-29-15-14-28-23(20-7-3-4-8-24(20)29)13-11-19-6-2-5-9-25(19)30-17-18-10-12-21(26)22(27)16-18;;/h2-13,16H,14-15,17H2,1H3;2*1H/b13-11+;;.

What are the key properties of 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?

5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 526.36 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 22742380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).