3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid

C12H9F3N2O3S2 — CID 134202214

IUPAC3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)9-6-7(8-2-1-4-21-8)16-11(17-9)22(20)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
InChIKeyNUGCQSDMNCHQCT-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid (PubChem CID 134202214) has the molecular formula C12H9F3N2O3S2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid
PubChem CID134202214
Molecular FormulaC12H9F3N2O3S2
Molecular Weight350.34 g/mol
Exact Mass350.00
IUPAC Name3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)9-6-7(8-2-1-4-21-8)16-11(17-9)22(20)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
InChIKeyNUGCQSDMNCHQCT-UHFFFAOYSA-N
XLogP2.81
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid?
The IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid (CID 134202214) is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid is O=C(O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid?
The InChIKey is NUGCQSDMNCHQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S2/c13-12(14,15)9-6-7(8-2-1-4-21-8)16-11(17-9)22(20)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19).
What are the key properties of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid?
3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid has a molecular weight of 350.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 134202214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).