2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine

C16H14F3N3O3S2 — CID 118035617

IUPAC2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1ccccc1C1N=C2C=C(C(F)(F)F)C(=S=O)N=C2N1C
InChIInChI=1S/C16H14F3N3O3S2/c1-3-27(24,25)12-7-5-4-6-9(12)13-20-11-8-10(16(17,18)19)15(26-23)21-14(11)22(13)2/h4-8,13H,3H2,1-2H3
InChIKeyLDWLHKSPCYNXAG-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.11
Rot. Bonds3

About 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine

2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine (PubChem CID 118035617) has the molecular formula C16H14F3N3O3S2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine
PubChem CID118035617
Molecular FormulaC16H14F3N3O3S2
Molecular Weight417.43 g/mol
Exact Mass417.04
IUPAC Name2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1ccccc1C1N=C2C=C(C(F)(F)F)C(=S=O)N=C2N1C
InChIInChI=1S/C16H14F3N3O3S2/c1-3-27(24,25)12-7-5-4-6-9(12)13-20-11-8-10(16(17,18)19)15(26-23)21-14(11)22(13)2/h4-8,13H,3H2,1-2H3
InChIKeyLDWLHKSPCYNXAG-UHFFFAOYSA-N
XLogP2.11
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine (CID 118035617) is 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine is CCS(=O)(=O)c1ccccc1C1N=C2C=C(C(F)(F)F)C(=S=O)N=C2N1C.
What is the InChIKey of 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine?
The InChIKey is LDWLHKSPCYNXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S2/c1-3-27(24,25)12-7-5-4-6-9(12)13-20-11-8-10(16(17,18)19)15(26-23)21-14(11)22(13)2/h4-8,13H,3H2,1-2H3.
What are the key properties of 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine?
2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine has a molecular weight of 417.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 118035617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).