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

C25H24N2S — CID 20632982

IUPAC1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCc1ccc(Sc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1
InChIInChI=1S/C25H24N2S/c1-19-11-14-21(15-12-19)28-25-10-6-3-7-20(25)13-16-23-22-8-4-5-9-24(22)27(2)18-17-26-23/h3-16H,17-18H2,1-2H3/b16-13+
InChIKeyOFZZSRJUCXFZFJ-DTQAZKPQSA-N
MW384.55 g/mol
LogP6.10
Rot. Bonds4

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

1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632982) has the molecular formula C25H24N2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632982
Molecular FormulaC25H24N2S
Molecular Weight384.55 g/mol
Exact Mass384.17
IUPAC Name1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCc1ccc(Sc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1
InChIInChI=1S/C25H24N2S/c1-19-11-14-21(15-12-19)28-25-10-6-3-7-20(25)13-16-23-22-8-4-5-9-24(22)27(2)18-17-26-23/h3-16H,17-18H2,1-2H3/b16-13+
InChIKeyOFZZSRJUCXFZFJ-DTQAZKPQSA-N
XLogP6.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 56.10
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)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine (CID 20632982) is 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine is Cc1ccc(Sc2ccccc2/C=C/C2=NCCN(C)c3ccccc32)cc1.
What is the InChIKey of 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is OFZZSRJUCXFZFJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H24N2S/c1-19-11-14-21(15-12-19)28-25-10-6-3-7-20(25)13-16-23-22-8-4-5-9-24(22)27(2)18-17-26-23/h3-16H,17-18H2,1-2H3/b16-13+.
What are the key properties of 1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine?
1-methyl-5-[(E)-2-[2-(4-methylphenyl)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 384.55 g/mol, XLogP of 6.10, 4 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)sulfanylphenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).