methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate

C12H9F3N2O3S2 — CID 1474999

IUPACmethyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Oc1cc(C(F)(F)F)nc(SC)n1
InChIInChI=1S/C12H9F3N2O3S2/c1-19-10(18)9-6(3-4-22-9)20-8-5-7(12(13,14)15)16-11(17-8)21-2/h3-5H,1-2H3
InChIKeyMPRZWHLMJKHDND-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate

methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate (PubChem CID 1474999) has the molecular formula C12H9F3N2O3S2 and a molecular weight of 350.34 g/mol. Its IUPAC name is methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate
PubChem CID1474999
Molecular FormulaC12H9F3N2O3S2
Molecular Weight350.34 g/mol
Exact Mass350.00
IUPAC Namemethyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Oc1cc(C(F)(F)F)nc(SC)n1
InChIInChI=1S/C12H9F3N2O3S2/c1-19-10(18)9-6(3-4-22-9)20-8-5-7(12(13,14)15)16-11(17-8)21-2/h3-5H,1-2H3
InChIKeyMPRZWHLMJKHDND-UHFFFAOYSA-N
XLogP3.86
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate (CID 1474999) is methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate is COC(=O)c1sccc1Oc1cc(C(F)(F)F)nc(SC)n1.
What is the InChIKey of methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate?
The InChIKey is MPRZWHLMJKHDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S2/c1-19-10(18)9-6(3-4-22-9)20-8-5-7(12(13,14)15)16-11(17-8)21-2/h3-5H,1-2H3.
What are the key properties of methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate?
methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxythiophene-2-carboxylate is sourced from PubChem (CID 1474999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).