3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid

C19H15FN4O3S — CID 123225013

IUPAC3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid
SMILESCc1ccc(Oc2ccnc3cc(-c4cn(CCC(=O)O)nn4)sc23)c(F)c1
InChIInChI=1S/C19H15FN4O3S/c1-11-2-3-15(12(20)8-11)27-16-4-6-21-13-9-17(28-19(13)16)14-10-24(23-22-14)7-5-18(25)26/h2-4,6,8-10H,5,7H2,1H3,(H,25,26)
InChIKeyJIWCLCFFLMZQHX-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.27
Rot. Bonds6

About 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid

3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid (PubChem CID 123225013) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid
PubChem CID123225013
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid
SMILESCc1ccc(Oc2ccnc3cc(-c4cn(CCC(=O)O)nn4)sc23)c(F)c1
InChIInChI=1S/C19H15FN4O3S/c1-11-2-3-15(12(20)8-11)27-16-4-6-21-13-9-17(28-19(13)16)14-10-24(23-22-14)7-5-18(25)26/h2-4,6,8-10H,5,7H2,1H3,(H,25,26)
InChIKeyJIWCLCFFLMZQHX-UHFFFAOYSA-N
XLogP4.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid (CID 123225013) is 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid is Cc1ccc(Oc2ccnc3cc(-c4cn(CCC(=O)O)nn4)sc23)c(F)c1.
What is the InChIKey of 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid?
The InChIKey is JIWCLCFFLMZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-11-2-3-15(12(20)8-11)27-16-4-6-21-13-9-17(28-19(13)16)14-10-24(23-22-14)7-5-18(25)26/h2-4,6,8-10H,5,7H2,1H3,(H,25,26).
What are the key properties of 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid?
3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 123225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).