2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C11H7F3N2O2S2 — CID 777466

IUPAC2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H7F3N2O2S2/c12-11(13,14)8-4-6(7-2-1-3-19-7)15-10(16-8)20-5-9(17)18/h1-4H,5H2,(H,17,18)
InChIKeyJISYUXULRDZARX-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 777466) has the molecular formula C11H7F3N2O2S2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID777466
Molecular FormulaC11H7F3N2O2S2
Molecular Weight320.32 g/mol
Exact Mass319.99
IUPAC Name2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H7F3N2O2S2/c12-11(13,14)8-4-6(7-2-1-3-19-7)15-10(16-8)20-5-9(17)18/h1-4H,5H2,(H,17,18)
InChIKeyJISYUXULRDZARX-UHFFFAOYSA-N
XLogP3.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 777466) is 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JISYUXULRDZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S2/c12-11(13,14)8-4-6(7-2-1-3-19-7)15-10(16-8)20-5-9(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 320.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 777466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).