propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C21H18F3N3O3S2 — CID 1152409

IUPACpropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyVSIYQBPTEKDBHE-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.52
Rot. Bonds7

About propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1152409) has the molecular formula C21H18F3N3O3S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1152409
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.52 g/mol
Exact Mass481.07
IUPAC Namepropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyVSIYQBPTEKDBHE-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 1152409) is propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is VSIYQBPTEKDBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28).
What are the key properties of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 481.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).