methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate

C20H16F3N3O5S2 — CID 2243530

IUPACmethyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F3N3O5S2/c1-31-18(28)12-5-2-3-6-13(12)24-17(27)8-10-33(29,30)19-25-14(15-7-4-9-32-15)11-16(26-19)20(21,22)23/h2-7,9,11H,8,10H2,1H3,(H,24,27)
InChIKeyUUZDXJQFHLQDMC-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate

methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate (PubChem CID 2243530) has the molecular formula C20H16F3N3O5S2 and a molecular weight of 499.49 g/mol. Its IUPAC name is methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
PubChem CID2243530
Molecular FormulaC20H16F3N3O5S2
Molecular Weight499.49 g/mol
Exact Mass499.05
IUPAC Namemethyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F3N3O5S2/c1-31-18(28)12-5-2-3-6-13(12)24-17(27)8-10-33(29,30)19-25-14(15-7-4-9-32-15)11-16(26-19)20(21,22)23/h2-7,9,11H,8,10H2,1H3,(H,24,27)
InChIKeyUUZDXJQFHLQDMC-UHFFFAOYSA-N
XLogP3.81
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate (CID 2243530) is methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
The InChIKey is UUZDXJQFHLQDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S2/c1-31-18(28)12-5-2-3-6-13(12)24-17(27)8-10-33(29,30)19-25-14(15-7-4-9-32-15)11-16(26-19)20(21,22)23/h2-7,9,11H,8,10H2,1H3,(H,24,27).
What are the key properties of methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate?
methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate has a molecular weight of 499.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 2243530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).