3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

C15H11FN2O2S2 — CID 51355410

IUPAC3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C15H11FN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyLJBWRIWNTJQHLZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.06
Rot. Bonds5

About 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (PubChem CID 51355410) has the molecular formula C15H11FN2O2S2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
PubChem CID51355410
Molecular FormulaC15H11FN2O2S2
Molecular Weight334.40 g/mol
Exact Mass334.02
IUPAC Name3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C15H11FN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyLJBWRIWNTJQHLZ-UHFFFAOYSA-N
XLogP4.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (CID 51355410) is 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is O=C(O)CCSc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The InChIKey is LJBWRIWNTJQHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid has a molecular weight of 334.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 51355410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).