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

C16H9F4NO2S — CID 177182334

IUPAC3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)cnc23)c1F
InChIInChI=1S/C16H9F4NO2S/c1-2-7-12(19)8(4-9(18)13(7)20)11-14-10(3-6(17)5-21-14)24-15(11)16(22)23/h3-5H,2H2,1H3,(H,22,23)
InChIKeyAUHKRXRACJDZIH-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.78
Rot. Bonds3

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

3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 177182334) has the molecular formula C16H9F4NO2S and a molecular weight of 355.31 g/mol. Its IUPAC name is 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID177182334
Molecular FormulaC16H9F4NO2S
Molecular Weight355.31 g/mol
Exact Mass355.03
IUPAC Name3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)cnc23)c1F
InChIInChI=1S/C16H9F4NO2S/c1-2-7-12(19)8(4-9(18)13(7)20)11-14-10(3-6(17)5-21-14)24-15(11)16(22)23/h3-5H,2H2,1H3,(H,22,23)
InChIKeyAUHKRXRACJDZIH-UHFFFAOYSA-N
XLogP4.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid
CID 177182328
3-acetyl-6-fluoro-7-(2,3,5-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 163367114
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
6-fluoro-N,2-dimethylthieno[3,2-b]pyridin-3-amine
CID 143693685
4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107935411
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
2-ethyl-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82226860
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
3-amino-4-ethyl-5-(5-fluoro-2-methylphenyl)thiophene-2-carboxylic acid
CID 83035372

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid (CID 177182334) is 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid is CCc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)cnc23)c1F.
What is the InChIKey of 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is AUHKRXRACJDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NO2S/c1-2-7-12(19)8(4-9(18)13(7)20)11-14-10(3-6(17)5-21-14)24-15(11)16(22)23/h3-5H,2H2,1H3,(H,22,23).
What are the key properties of 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid?
3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,4,5-trifluorophenyl)-6-fluorothieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 177182334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).