2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine

C14H13N3O6S2 — CID 118581465

IUPAC2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-c1nc2cc(S(C)(=O)=O)cnc2o1
InChIInChI=1S/C14H13N3O6S2/c1-3-25(21,22)11-5-4-6-17(18)12(11)14-16-10-7-9(24(2,19)20)8-15-13(10)23-14/h4-8H,3H2,1-2H3
InChIKeyIMJJTZFGHKRLRB-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.72
Rot. Bonds4

About 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine

2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 118581465) has the molecular formula C14H13N3O6S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
PubChem CID118581465
Molecular FormulaC14H13N3O6S2
Molecular Weight383.41 g/mol
Exact Mass383.02
IUPAC Name2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-c1nc2cc(S(C)(=O)=O)cnc2o1
InChIInChI=1S/C14H13N3O6S2/c1-3-25(21,22)11-5-4-6-17(18)12(11)14-16-10-7-9(24(2,19)20)8-15-13(10)23-14/h4-8H,3H2,1-2H3
InChIKeyIMJJTZFGHKRLRB-UHFFFAOYSA-N
XLogP0.72
TPSA134.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Oxazosulfyl
CID 90258515
2-(3-Methylsulfinylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66880302
2-(3-Ethylsulfonylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66880556
2-(3-Methylsulfanylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66880937
2-(3-Methylsulfonylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66881013
2-(3-Ethylsulfanylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66881043
2-(3-Ethylsulfinylpyridin-4-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66921407
2-(2-Ethylsulfanylphenyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 67981599
2-(3-Ethylsulfonylpyridin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 75593354
2-(2-Ethylsulfinylphenyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 89921234
2-(2-Ethylsulfonylphenyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 89921438
2-(3-Ethylsulfanylpyridin-2-yl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine (CID 118581465) is 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine is CCS(=O)(=O)c1ccc[n+]([O-])c1-c1nc2cc(S(C)(=O)=O)cnc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is IMJJTZFGHKRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S2/c1-3-25(21,22)11-5-4-6-17(18)12(11)14-16-10-7-9(24(2,19)20)8-15-13(10)23-14/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 383.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 118581465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).