methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate

C10H6F3NO3S — CID 2808485

IUPACmethyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C10H6F3NO3S/c1-17-9(16)4-3-18-8-5(10(11,12)13)2-6(15)14-7(4)8/h2-3H,1H3,(H,14,15)
InChIKeyITGNLLOYEGZIJK-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.39
Rot. Bonds1

About methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate

methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 2808485) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
PubChem CID2808485
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Namemethyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C10H6F3NO3S/c1-17-9(16)4-3-18-8-5(10(11,12)13)2-6(15)14-7(4)8/h2-3H,1H3,(H,14,15)
InChIKeyITGNLLOYEGZIJK-UHFFFAOYSA-N
XLogP2.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (CID 2808485) is methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(=O)[nH]c12.
What is the InChIKey of methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is ITGNLLOYEGZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-17-9(16)4-3-18-8-5(10(11,12)13)2-6(15)14-7(4)8/h2-3H,1H3,(H,14,15).
What are the key properties of methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 277.22 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2808485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).