ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate

C14H13F3N2O3S2 — CID 134202215

IUPACethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate
SMILESCCOC(=O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O3S2/c1-2-22-12(20)5-7-24(21)13-18-9(10-4-3-6-23-10)8-11(19-13)14(15,16)17/h3-4,6,8H,2,5,7H2,1H3
InChIKeyLLLDLJZGOZAFAM-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.28
Rot. Bonds6

About ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate

ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate (PubChem CID 134202215) has the molecular formula C14H13F3N2O3S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate
PubChem CID134202215
Molecular FormulaC14H13F3N2O3S2
Molecular Weight378.40 g/mol
Exact Mass378.03
IUPAC Nameethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate
SMILESCCOC(=O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O3S2/c1-2-22-12(20)5-7-24(21)13-18-9(10-4-3-6-23-10)8-11(19-13)14(15,16)17/h3-4,6,8H,2,5,7H2,1H3
InChIKeyLLLDLJZGOZAFAM-UHFFFAOYSA-N
XLogP3.28
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate?
The IUPAC name of ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate (CID 134202215) is ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate.
What is the SMILES notation for ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate?
The canonical SMILES for ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate is CCOC(=O)CCS(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate?
The InChIKey is LLLDLJZGOZAFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S2/c1-2-22-12(20)5-7-24(21)13-18-9(10-4-3-6-23-10)8-11(19-13)14(15,16)17/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate?
ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate has a molecular weight of 378.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate is sourced from PubChem (CID 134202215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).