3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid

C13H8FN3O2S — CID 63187651

IUPAC3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3sccc23)c(F)c1
InChIInChI=1S/C13H8FN3O2S/c14-9-5-7(13(18)19)1-2-10(9)17-11-8-3-4-20-12(8)16-6-15-11/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyCJBZCADKXVQOKL-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.27
Rot. Bonds3

About 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid

3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid (PubChem CID 63187651) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
PubChem CID63187651
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC Name3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3sccc23)c(F)c1
InChIInChI=1S/C13H8FN3O2S/c14-9-5-7(13(18)19)1-2-10(9)17-11-8-3-4-20-12(8)16-6-15-11/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyCJBZCADKXVQOKL-UHFFFAOYSA-N
XLogP3.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid (CID 63187651) is 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncnc3sccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The InChIKey is CJBZCADKXVQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c14-9-5-7(13(18)19)1-2-10(9)17-11-8-3-4-20-12(8)16-6-15-11/h1-6H,(H,18,19)(H,15,16,17).
What are the key properties of 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid is sourced from PubChem (CID 63187651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).