N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide

C11H13F3N2O2S — CID 22901907

IUPACN-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide
SMILESCCC1CC(NC(=O)C(F)(F)F)c2ccsc2[NH+]1[O-]
InChIInChI=1S/C11H13F3N2O2S/c1-2-6-5-8(15-10(17)11(12,13)14)7-3-4-19-9(7)16(6)18/h3-4,6,8,16H,2,5H2,1H3,(H,15,17)
InChIKeyRQUCHNWAOKDQHI-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.66
Rot. Bonds2

About N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide

N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 22901907) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide
PubChem CID22901907
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide
SMILESCCC1CC(NC(=O)C(F)(F)F)c2ccsc2[NH+]1[O-]
InChIInChI=1S/C11H13F3N2O2S/c1-2-6-5-8(15-10(17)11(12,13)14)7-3-4-19-9(7)16(6)18/h3-4,6,8,16H,2,5H2,1H3,(H,15,17)
InChIKeyRQUCHNWAOKDQHI-UHFFFAOYSA-N
XLogP1.66
TPSA56.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide (CID 22901907) is N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide is CCC1CC(NC(=O)C(F)(F)F)c2ccsc2[NH+]1[O-].
What is the InChIKey of N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is RQUCHNWAOKDQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-2-6-5-8(15-10(17)11(12,13)14)7-3-4-19-9(7)16(6)18/h3-4,6,8,16H,2,5H2,1H3,(H,15,17).
What are the key properties of N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide?
N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 294.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-7-oxido-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-7-ium-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22901907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).