ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate

C12H12F3N3O2S — CID 2745077

IUPACethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C12H12F3N3O2S/c1-3-20-9(19)6-21-11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5H,3,6H2,1-2H3
InChIKeySBZJQYIQBBWHEK-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate

ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate (PubChem CID 2745077) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
PubChem CID2745077
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Nameethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C12H12F3N3O2S/c1-3-20-9(19)6-21-11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5H,3,6H2,1-2H3
InChIKeySBZJQYIQBBWHEK-UHFFFAOYSA-N
XLogP2.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate (CID 2745077) is ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The InChIKey is SBZJQYIQBBWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-3-20-9(19)6-21-11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate has a molecular weight of 319.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate is sourced from PubChem (CID 2745077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).