[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

C23H20FN3O6S — CID 27013528

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)NC(=O)NCc1cccs1
InChIInChI=1S/C23H20FN3O6S/c24-17-8-2-3-9-18(17)26-20(28)13-32-19-10-4-1-7-16(19)22(30)33-14-21(29)27-23(31)25-12-15-6-5-11-34-15/h1-11H,12-14H2,(H,26,28)(H2,25,27,29,31)
InChIKeyXPQDMCCNNQMKJZ-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.09
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 27013528) has the molecular formula C23H20FN3O6S and a molecular weight of 485.49 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID27013528
Molecular FormulaC23H20FN3O6S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)NC(=O)NCc1cccs1
InChIInChI=1S/C23H20FN3O6S/c24-17-8-2-3-9-18(17)26-20(28)13-32-19-10-4-1-7-16(19)22(30)33-14-21(29)27-23(31)25-12-15-6-5-11-34-15/h1-11H,12-14H2,(H,26,28)(H2,25,27,29,31)
InChIKeyXPQDMCCNNQMKJZ-UHFFFAOYSA-N
XLogP3.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 43023216
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 39599777
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
methyl 2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoate
CID 7894213
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 42970641
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 31801854
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 27350415
[2-(2-fluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229246
2-(4-methoxyphenyl)ethyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 30052455
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 33261900

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (CID 27013528) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)NC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is XPQDMCCNNQMKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O6S/c24-17-8-2-3-9-18(17)26-20(28)13-32-19-10-4-1-7-16(19)22(30)33-14-21(29)27-23(31)25-12-15-6-5-11-34-15/h1-11H,12-14H2,(H,26,28)(H2,25,27,29,31).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 485.49 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 27013528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).