5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride

C29H33ClN2S — CID 162305812

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

5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (PubChem CID 162305812) has the molecular formula C29H33ClN2S and a molecular weight of 477.12 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

• Compound Name: 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
• PubChem CID: 162305812
• Molecular Formula: C29H33ClN2S
• Molecular Weight: 477.12 g/mol
• Exact Mass: 476.21
• IUPAC Name: 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
• SMILES: CN1CCN=C(/C=C/c2ccccc2SCc2ccc(C(C)(C)C)cc2)c2ccccc21.Cl
• InChI: InChI=1S/C29H32N2S.ClH/c1-29(2,3)24-16-13-22(14-17-24)21-32-28-12-8-5-9-23(28)15-18-26-25-10-6-7-11-27(25)31(4)20-19-30-26;/h5-18H,19-21H2,1-4H3;1H/b18-15+
• InChIKey: TXNFBUJGDJMALW-FLNCGGNMSA-N
• XLogP: 7.65
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.12
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (CID 162305812) is 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

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

The canonical SMILES for 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is CN1CCN=C(/C=C/c2ccccc2SCc2ccc(C(C)(C)C)cc2)c2ccccc21.Cl.

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

The InChIKey is TXNFBUJGDJMALW-FLNCGGNMSA-N. The full InChI is InChI=1S/C29H32N2S.ClH/c1-29(2,3)24-16-13-22(14-17-24)21-32-28-12-8-5-9-23(28)15-18-26-25-10-6-7-11-27(25)31(4)20-19-30-26;/h5-18H,19-21H2,1-4H3;1H/b18-15+;.

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

5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 477.12 g/mol, XLogP of 7.65, 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-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 162305812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).