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

C26H28Cl2N2S — CID 22742241

IUPAC1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCc1ccc(CSc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C26H26N2S.2ClH/c1-20-11-13-21(14-12-20)19-29-26-10-6-3-7-22(26)15-16-24-23-8-4-5-9-25(23)28(2)18-17-27-24;;/h3-16H,17-19H2,1-2H3;2*1H/b16-15+;;
InChIKeyAOHUOYIBNIEEIB-VRZXRVJBSA-N
MW471.50 g/mol
LogP7.08
Rot. Bonds5

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

1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742241) has the molecular formula C26H28Cl2N2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
PubChem CID22742241
Molecular FormulaC26H28Cl2N2S
Molecular Weight471.50 g/mol
Exact Mass470.14
IUPAC Name1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCc1ccc(CSc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C26H26N2S.2ClH/c1-20-11-13-21(14-12-20)19-29-26-10-6-3-7-22(26)15-16-24-23-8-4-5-9-25(23)28(2)18-17-27-24;;/h3-16H,17-19H2,1-2H3;2*1H/b16-15+;;
InChIKeyAOHUOYIBNIEEIB-VRZXRVJBSA-N
XLogP7.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The IUPAC name of 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742241) is 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is Cc1ccc(CSc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1.Cl.Cl.
What is the InChIKey of 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The InChIKey is AOHUOYIBNIEEIB-VRZXRVJBSA-N. The full InChI is InChI=1S/C26H26N2S.2ClH/c1-20-11-13-21(14-12-20)19-29-26-10-6-3-7-22(26)15-16-24-23-8-4-5-9-25(23)28(2)18-17-27-24;;/h3-16H,17-19H2,1-2H3;2*1H/b16-15+;;.
What are the key properties of 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 471.50 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 22742241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).