[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

C24H21F3N2O6S — CID 3536553

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 3536553) has the molecular formula C24H21F3N2O6S and a molecular weight of 522.50 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
• PubChem CID: 3536553
• Molecular Formula: C24H21F3N2O6S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.11
• IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
• SMILES: COc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H21F3N2O6S/c1-33-20-11-15(23(32)35-13-21(30)28-12-16-5-4-10-36-16)8-9-19(20)34-14-22(31)29-18-7-3-2-6-17(18)24(25,26)27/h2-11H,12-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: HJBMEWNFKCVTNV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (CID 3536553) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is COc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

The InChIKey is HJBMEWNFKCVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6S/c1-33-20-11-15(23(32)35-13-21(30)28-12-16-5-4-10-36-16)8-9-19(20)34-14-22(31)29-18-7-3-2-6-17(18)24(25,26)27/h2-11H,12-14H2,1H3,(H,28,30)(H,29,31).

What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 522.50 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 3536553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).