[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate

C15H17F3N2O4S — CID 4841988

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCCNC(=O)NC(=O)COC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4S/c1-2-6-19-14(23)20-12(21)8-24-13(22)9-25-11-5-3-4-10(7-11)15(16,17)18/h3-5,7H,2,6,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyJHUOAYNRYKDPLC-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.58
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 4841988) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID4841988
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCCNC(=O)NC(=O)COC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4S/c1-2-6-19-14(23)20-12(21)8-24-13(22)9-25-11-5-3-4-10(7-11)15(16,17)18/h3-5,7H,2,6,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyJHUOAYNRYKDPLC-UHFFFAOYSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate (CID 4841988) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate is CCCNC(=O)NC(=O)COC(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is JHUOAYNRYKDPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-2-6-19-14(23)20-12(21)8-24-13(22)9-25-11-5-3-4-10(7-11)15(16,17)18/h3-5,7H,2,6,8-9H2,1H3,(H2,19,20,21,23).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 378.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 4841988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).