5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

C11H7F3N2O4S — CID 136923153

IUPAC5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)o1
InChIInChI=1S/C11H7F3N2O4S/c12-11(13,14)7-3-8(17)16-10(15-7)21-4-5-1-2-6(20-5)9(18)19/h1-3H,4H2,(H,18,19)(H,15,16,17)
InChIKeyUEUFCENTJPHIKW-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.37
Rot. Bonds4

About 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 136923153) has the molecular formula C11H7F3N2O4S and a molecular weight of 320.25 g/mol. Its IUPAC name is 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID136923153
Molecular FormulaC11H7F3N2O4S
Molecular Weight320.25 g/mol
Exact Mass320.01
IUPAC Name5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)o1
InChIInChI=1S/C11H7F3N2O4S/c12-11(13,14)7-3-8(17)16-10(15-7)21-4-5-1-2-6(20-5)9(18)19/h1-3H,4H2,(H,18,19)(H,15,16,17)
InChIKeyUEUFCENTJPHIKW-UHFFFAOYSA-N
XLogP2.37
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 136923153) is 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)o1.
What is the InChIKey of 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is UEUFCENTJPHIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S/c12-11(13,14)7-3-8(17)16-10(15-7)21-4-5-1-2-6(20-5)9(18)19/h1-3H,4H2,(H,18,19)(H,15,16,17).
What are the key properties of 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 320.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 136923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).