2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile

C17H16N4OS — CID 683812

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H16N4OS/c1-11-7-12(9-22-2)19-17(13(11)8-18)23-10-16-20-14-5-3-4-6-15(14)21-16/h3-7H,9-10H2,1-2H3,(H,20,21)
InChIKeyKKDVGAAETYBQCX-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.58
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile (PubChem CID 683812) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile
PubChem CID683812
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H16N4OS/c1-11-7-12(9-22-2)19-17(13(11)8-18)23-10-16-20-14-5-3-4-6-15(14)21-16/h3-7H,9-10H2,1-2H3,(H,20,21)
InChIKeyKKDVGAAETYBQCX-UHFFFAOYSA-N
XLogP3.58
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-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 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile (CID 683812) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile is COCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile?
The InChIKey is KKDVGAAETYBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-7-12(9-22-2)19-17(13(11)8-18)23-10-16-20-14-5-3-4-6-15(14)21-16/h3-7H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-(methoxymethyl)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 683812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).