methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C12H9F3N2O2S2 — CID 777573

IUPACmethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O2S2/c1-19-10(18)6-21-11-16-7(8-3-2-4-20-8)5-9(17-11)12(13,14)15/h2-5H,6H2,1H3
InChIKeyQGKBBXQHZIEYLZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 777573) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID777573
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Namemethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O2S2/c1-19-10(18)6-21-11-16-7(8-3-2-4-20-8)5-9(17-11)12(13,14)15/h2-5H,6H2,1H3
InChIKeyQGKBBXQHZIEYLZ-UHFFFAOYSA-N
XLogP3.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 777573) is methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QGKBBXQHZIEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c1-19-10(18)6-21-11-16-7(8-3-2-4-20-8)5-9(17-11)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 334.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 777573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).