[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C13H8Cl4N2O3S — CID 3995446

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C13H8Cl4N2O3S/c14-8-9(15)11(19-12(17)10(8)16)13(21)22-5-7(20)18-4-6-2-1-3-23-6/h1-3H,4-5H2,(H,18,20)
InChIKeyXIHOZQWQGIMHGW-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.23
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 3995446) has the molecular formula C13H8Cl4N2O3S and a molecular weight of 414.10 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID3995446
Molecular FormulaC13H8Cl4N2O3S
Molecular Weight414.10 g/mol
Exact Mass411.90
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C13H8Cl4N2O3S/c14-8-9(15)11(19-12(17)10(8)16)13(21)22-5-7(20)18-4-6-2-1-3-23-6/h1-3H,4-5H2,(H,18,20)
InChIKeyXIHOZQWQGIMHGW-UHFFFAOYSA-N
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 3995446) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is XIHOZQWQGIMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4N2O3S/c14-8-9(15)11(19-12(17)10(8)16)13(21)22-5-7(20)18-4-6-2-1-3-23-6/h1-3H,4-5H2,(H,18,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 414.10 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 3995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).