[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

C14H11Cl3N2O3S — CID 7626256

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1cccs1
InChIInChI=1S/C14H11Cl3N2O3S/c15-9-6-19-13(12(17)11(9)16)14(21)22-7-10(20)18-4-3-8-2-1-5-23-8/h1-2,5-6H,3-4,7H2,(H,18,20)
InChIKeyNCNYAZAQFLBAJU-UHFFFAOYSA-N
MW393.68 g/mol
LogP3.62
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7626256) has the molecular formula C14H11Cl3N2O3S and a molecular weight of 393.68 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7626256
Molecular FormulaC14H11Cl3N2O3S
Molecular Weight393.68 g/mol
Exact Mass391.96
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1cccs1
InChIInChI=1S/C14H11Cl3N2O3S/c15-9-6-19-13(12(17)11(9)16)14(21)22-7-10(20)18-4-3-8-2-1-5-23-8/h1-2,5-6H,3-4,7H2,(H,18,20)
InChIKeyNCNYAZAQFLBAJU-UHFFFAOYSA-N
XLogP3.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7626256) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is NCNYAZAQFLBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O3S/c15-9-6-19-13(12(17)11(9)16)14(21)22-7-10(20)18-4-3-8-2-1-5-23-8/h1-2,5-6H,3-4,7H2,(H,18,20).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 393.68 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).