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

C18H13F3N2O2S2 — CID 2141564

IUPACmethyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O2S2/c1-25-16(24)12-6-4-11(5-7-12)10-27-17-22-13(14-3-2-8-26-14)9-15(23-17)18(19,20)21/h2-9H,10H2,1H3
InChIKeyAYKICJIVUBNBRS-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.30
Rot. Bonds5

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

methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 2141564) has the molecular formula C18H13F3N2O2S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID2141564
Molecular FormulaC18H13F3N2O2S2
Molecular Weight410.44 g/mol
Exact Mass410.04
IUPAC Namemethyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O2S2/c1-25-16(24)12-6-4-11(5-7-12)10-27-17-22-13(14-3-2-8-26-14)9-15(23-17)18(19,20)21/h2-9H,10H2,1H3
InChIKeyAYKICJIVUBNBRS-UHFFFAOYSA-N
XLogP5.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 2141564) is methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is AYKICJIVUBNBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S2/c1-25-16(24)12-6-4-11(5-7-12)10-27-17-22-13(14-3-2-8-26-14)9-15(23-17)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 410.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2141564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).