3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid

C15H5F6NO3S — CID 177182328

IUPAC3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)cnc2c1-c1cc(F)c(F)c(OC(F)F)c1F
InChIInChI=1S/C15H5F6NO3S/c16-4-1-7-11(22-3-4)8(13(26-7)14(23)24)5-2-6(17)10(19)12(9(5)18)25-15(20)21/h1-3,15H,(H,23,24)
InChIKeyYWYPKHXWYBOTMH-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.82
Rot. Bonds4

About 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid

3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 177182328) has the molecular formula C15H5F6NO3S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID177182328
Molecular FormulaC15H5F6NO3S
Molecular Weight393.26 g/mol
Exact Mass392.99
IUPAC Name3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)cnc2c1-c1cc(F)c(F)c(OC(F)F)c1F
InChIInChI=1S/C15H5F6NO3S/c16-4-1-7-11(22-3-4)8(13(26-7)14(23)24)5-2-6(17)10(19)12(9(5)18)25-15(20)21/h1-3,15H,(H,23,24)
InChIKeyYWYPKHXWYBOTMH-UHFFFAOYSA-N
XLogP4.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
CID 177182334
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-acetyl-6-fluoro-7-(2,3,5-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 163367114
6-chloro-7-(difluoromethoxy)-8-fluoroquinoline-3-carboxylic acid
CID 129247533
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
4-(difluoromethoxy)-5-fluoropyridine-2-carboxylic acid
CID 121228470
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid (CID 177182328) is 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid is O=C(O)c1sc2cc(F)cnc2c1-c1cc(F)c(F)c(OC(F)F)c1F.
What is the InChIKey of 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is YWYPKHXWYBOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F6NO3S/c16-4-1-7-11(22-3-4)8(13(26-7)14(23)24)5-2-6(17)10(19)12(9(5)18)25-15(20)21/h1-3,15H,(H,23,24).
What are the key properties of 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 393.26 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 177182328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).