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

C11H8F3NO3S — CID 2808362

IUPACmethyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C11H8F3NO3S/c1-4-7(10(17)18-2)8-9(19-4)5(11(12,13)14)3-6(16)15-8/h3H,1-2H3,(H,15,16)
InChIKeyHCEDEJWMUMYNEF-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.70
Rot. Bonds1

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

methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 2808362) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
PubChem CID2808362
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Namemethyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C11H8F3NO3S/c1-4-7(10(17)18-2)8-9(19-4)5(11(12,13)14)3-6(16)15-8/h3H,1-2H3,(H,15,16)
InChIKeyHCEDEJWMUMYNEF-UHFFFAOYSA-N
XLogP2.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (CID 2808362) is methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1c(C)sc2c(C(F)(F)F)cc(=O)[nH]c12.
What is the InChIKey of methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is HCEDEJWMUMYNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-4-7(10(17)18-2)8-9(19-4)5(11(12,13)14)3-6(16)15-8/h3H,1-2H3,(H,15,16).
What are the key properties of methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 291.25 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2808362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).