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

C26H24N2S — CID 139978550

IUPAC1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2SC=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H24N2S/c1-28-19-18-27-24(23-12-6-7-13-25(23)28)16-15-22-11-5-8-14-26(22)29-20-17-21-9-3-2-4-10-21/h2-17,20H,18-19H2,1H3/b16-15+,20-17?
InChIKeyXUUQXJAWWJZCGU-KBLHXKGFSA-N
MW396.56 g/mol
LogP6.40
Rot. Bonds5

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

1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine (PubChem CID 139978550) has the molecular formula C26H24N2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
PubChem CID139978550
Molecular FormulaC26H24N2S
Molecular Weight396.56 g/mol
Exact Mass396.17
IUPAC Name1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2SC=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H24N2S/c1-28-19-18-27-24(23-12-6-7-13-25(23)28)16-15-22-11-5-8-14-26(22)29-20-17-21-9-3-2-4-10-21/h2-17,20H,18-19H2,1H3/b16-15+,20-17?
InChIKeyXUUQXJAWWJZCGU-KBLHXKGFSA-N
XLogP6.40
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-[(E)-2-[2-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
CID 22742272
1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
CID 20632982
1-methyl-5-[(E)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742241
5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632980
5-[(E)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
CID 162305812
1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742311
tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate
CID 85069073
5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632957
5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 22742303
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 10112716
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742362
5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 10142302

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine (CID 139978550) is 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccccc2SC=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is XUUQXJAWWJZCGU-KBLHXKGFSA-N. The full InChI is InChI=1S/C26H24N2S/c1-28-19-18-27-24(23-12-6-7-13-25(23)28)16-15-22-11-5-8-14-26(22)29-20-17-21-9-3-2-4-10-21/h2-17,20H,18-19H2,1H3/b16-15+,20-17?.
What are the key properties of 1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
1-methyl-5-[(E)-2-[2-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 396.56 g/mol, XLogP of 6.40, 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-(2-phenylethenylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 139978550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).