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

C12H9F3N2O4S2 — CID 1133592

IUPAC3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O4S2/c13-12(14,15)9-6-7(8-2-1-4-22-8)16-11(17-9)23(20,21)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
InChIKeyIZEIESVXVPLADJ-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.47
Rot. Bonds5

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

3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid (PubChem CID 1133592) has the molecular formula C12H9F3N2O4S2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid
PubChem CID1133592
Molecular FormulaC12H9F3N2O4S2
Molecular Weight366.34 g/mol
Exact Mass366.00
IUPAC Name3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O4S2/c13-12(14,15)9-6-7(8-2-1-4-22-8)16-11(17-9)23(20,21)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
InChIKeyIZEIESVXVPLADJ-UHFFFAOYSA-N
XLogP2.47
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrimidine, 2-(ethylsulfonyl)-4-(2-thienyl)-6-(trifluoromethyl)-
CID 17024838
2-Methylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245258
4-Methyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
CID 97755228
Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 134201900
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
2-((4-(Thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetic acid
CID 777466
2-Methylsulfonyl-4,6-dithiophen-2-ylpyrimidine
CID 134201955
1-[2-[4-Thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylethyl]pyrrolidin-2-one
CID 134201982
Methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylbutanoate
CID 134201983
2-(2-Phenylethylsulfinyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134202039
3-[4-Thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid
CID 134202214
N-(2-methylsulfanylphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
CID 4231524

Frequently Asked Questions

What is the IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid (CID 1133592) is 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid?
The InChIKey is IZEIESVXVPLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S2/c13-12(14,15)9-6-7(8-2-1-4-22-8)16-11(17-9)23(20,21)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]sulfonylpropanoic acid?
3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid has a molecular weight of 366.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 1133592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).