4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile

C23H17BrN4OS — CID 155541036

IUPAC4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1ncc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)n1Cc1ccccc1
InChIInChI=1S/C23H17BrN4OS/c1-30-23-26-13-21(28(23)14-15-5-3-2-4-6-15)18-11-20(27-22(29)19(18)12-25)16-7-9-17(24)10-8-16/h2-11,13H,14H2,1H3,(H,27,29)
InChIKeyKNDFMLHXXUJCAU-UHFFFAOYSA-N
MW477.39 g/mol
LogP5.31
Rot. Bonds5

About 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile

4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 155541036) has the molecular formula C23H17BrN4OS and a molecular weight of 477.39 g/mol. Its IUPAC name is 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID155541036
Molecular FormulaC23H17BrN4OS
Molecular Weight477.39 g/mol
Exact Mass476.03
IUPAC Name4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1ncc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)n1Cc1ccccc1
InChIInChI=1S/C23H17BrN4OS/c1-30-23-26-13-21(28(23)14-15-5-3-2-4-6-15)18-11-20(27-22(29)19(18)12-25)16-7-9-17(24)10-8-16/h2-11,13H,14H2,1H3,(H,27,29)
InChIKeyKNDFMLHXXUJCAU-UHFFFAOYSA-N
XLogP5.31
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 155541036) is 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile is CSc1ncc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)n1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is KNDFMLHXXUJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4OS/c1-30-23-26-13-21(28(23)14-15-5-3-2-4-6-15)18-11-20(27-22(29)19(18)12-25)16-7-9-17(24)10-8-16/h2-11,13H,14H2,1H3,(H,27,29).
What are the key properties of 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 477.39 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 155541036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).