6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile

C24H18N4O3S — CID 155568642

IUPAC6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1ncc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=O)c2C#N)n1Cc1ccccc1
InChIInChI=1S/C24H18N4O3S/c1-32-24-26-12-20(28(24)13-15-5-3-2-4-6-15)17-10-19(27-23(29)18(17)11-25)16-7-8-21-22(9-16)31-14-30-21/h2-10,12H,13-14H2,1H3,(H,27,29)
InChIKeyIXOMLAGFWDBOEK-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.28
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile

6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 155568642) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID155568642
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1ncc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=O)c2C#N)n1Cc1ccccc1
InChIInChI=1S/C24H18N4O3S/c1-32-24-26-12-20(28(24)13-15-5-3-2-4-6-15)17-10-19(27-23(29)18(17)11-25)16-7-8-21-22(9-16)31-14-30-21/h2-10,12H,13-14H2,1H3,(H,27,29)
InChIKeyIXOMLAGFWDBOEK-UHFFFAOYSA-N
XLogP4.28
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-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 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 155568642) is 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile is CSc1ncc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=O)c2C#N)n1Cc1ccccc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IXOMLAGFWDBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-32-24-26-12-20(28(24)13-15-5-3-2-4-6-15)17-10-19(27-23(29)18(17)11-25)16-7-8-21-22(9-16)31-14-30-21/h2-10,12H,13-14H2,1H3,(H,27,29).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 155568642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).