4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid

C13H7FN2O2S2 — CID 80557234

IUPAC4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2ncnc3ccsc23)c1
InChIInChI=1S/C13H7FN2O2S2/c14-8-2-1-7(13(17)18)5-10(8)20-12-11-9(3-4-19-11)15-6-16-12/h1-6H,(H,17,18)
InChIKeyOCWLBBFCFIGHDP-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.68
Rot. Bonds3

About 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid

4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 80557234) has the molecular formula C13H7FN2O2S2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID80557234
Molecular FormulaC13H7FN2O2S2
Molecular Weight306.34 g/mol
Exact Mass305.99
IUPAC Name4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2ncnc3ccsc23)c1
InChIInChI=1S/C13H7FN2O2S2/c14-8-2-1-7(13(17)18)5-10(8)20-12-11-9(3-4-19-11)15-6-16-12/h1-6H,(H,17,18)
InChIKeyOCWLBBFCFIGHDP-UHFFFAOYSA-N
XLogP3.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid (CID 80557234) is 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid is O=C(O)c1ccc(F)c(Sc2ncnc3ccsc23)c1.
What is the InChIKey of 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is OCWLBBFCFIGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2S2/c14-8-2-1-7(13(17)18)5-10(8)20-12-11-9(3-4-19-11)15-6-16-12/h1-6H,(H,17,18).
What are the key properties of 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid?
4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 80557234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).