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

C29H32N2S — CID 20632980

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

5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632980) has the molecular formula C29H32N2S and a molecular weight of 440.66 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
• PubChem CID: 20632980
• Molecular Formula: C29H32N2S
• Molecular Weight: 440.66 g/mol
• Exact Mass: 440.23
• IUPAC Name: 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
• SMILES: CN1CCN=C(/C=C/c2ccccc2SCc2ccc(C(C)(C)C)cc2)c2ccccc21
• InChI: InChI=1S/C29H32N2S/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/b18-15+
• InChIKey: BBYUYNUCKOXISA-OBGWFSINSA-N
• XLogP: 7.23
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.66
LogP ≤ 5	7.23
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?

The IUPAC name of 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632980) is 5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

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

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

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

The InChIKey is BBYUYNUCKOXISA-OBGWFSINSA-N. The full InChI is InChI=1S/C29H32N2S/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/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?

5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 440.66 g/mol, XLogP of 7.23, 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 is sourced from PubChem (CID 20632980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).