1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one

C24H22N4O4S2 — CID 141254244

IUPAC1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2S)cc1
InChIInChI=1S/C24H22N4O4S2/c1-34(30,31)17-7-5-16(6-8-17)32-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)33/h2-8,11-13,23,33H,9-10,14H2,1H3,(H,26,27)
InChIKeyYQALKPMTYMALRW-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.20
Rot. Bonds6

About 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one

1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one (PubChem CID 141254244) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one
PubChem CID141254244
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2S)cc1
InChIInChI=1S/C24H22N4O4S2/c1-34(30,31)17-7-5-16(6-8-17)32-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)33/h2-8,11-13,23,33H,9-10,14H2,1H3,(H,26,27)
InChIKeyYQALKPMTYMALRW-UHFFFAOYSA-N
XLogP4.20
TPSA105.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one (CID 141254244) is 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one is CS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2S)cc1.
What is the InChIKey of 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one?
The InChIKey is YQALKPMTYMALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-34(30,31)17-7-5-16(6-8-17)32-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)33/h2-8,11-13,23,33H,9-10,14H2,1H3,(H,26,27).
What are the key properties of 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one?
1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one has a molecular weight of 494.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 141254244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).