methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate

C13H10F3NO3S — CID 84586934

IUPACmethyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cccc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C13H10F3NO3S/c1-20-12(19)10-5-4-8(21-10)7-17-6-2-3-9(11(17)18)13(14,15)16/h2-6H,7H2,1H3
InChIKeyHHULGIJMQIEPCE-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.76
Rot. Bonds3

About methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate

methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate (PubChem CID 84586934) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate
PubChem CID84586934
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namemethyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cccc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C13H10F3NO3S/c1-20-12(19)10-5-4-8(21-10)7-17-6-2-3-9(11(17)18)13(14,15)16/h2-6H,7H2,1H3
InChIKeyHHULGIJMQIEPCE-UHFFFAOYSA-N
XLogP2.76
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate (CID 84586934) is methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(Cn2cccc(C(F)(F)F)c2=O)s1.
What is the InChIKey of methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate?
The InChIKey is HHULGIJMQIEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-20-12(19)10-5-4-8(21-10)7-17-6-2-3-9(11(17)18)13(14,15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate?
methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 84586934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).