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

C14H13F3N2O4S2 — CID 134201951

IUPACmethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O4S2/c1-23-12(20)5-3-7-25(21,22)13-18-9(10-4-2-6-24-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMEQXHADVAWREPN-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.95
Rot. Bonds6

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

methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (PubChem CID 134201951) has the molecular formula C14H13F3N2O4S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
PubChem CID134201951
Molecular FormulaC14H13F3N2O4S2
Molecular Weight394.40 g/mol
Exact Mass394.03
IUPAC Namemethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O4S2/c1-23-12(20)5-3-7-25(21,22)13-18-9(10-4-2-6-24-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMEQXHADVAWREPN-UHFFFAOYSA-N
XLogP2.95
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (CID 134201951) is methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The InChIKey is MEQXHADVAWREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S2/c1-23-12(20)5-3-7-25(21,22)13-18-9(10-4-2-6-24-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate has a molecular weight of 394.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is sourced from PubChem (CID 134201951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).