(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate

C12H5Cl4NO3S — CID 7277869

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1cccs1
InChIInChI=1S/C12H5Cl4NO3S/c13-7-8(14)10(17-11(16)9(7)15)12(19)20-4-5(18)6-2-1-3-21-6/h1-3H,4H2
InChIKeyYPNYVLFFHHDDOS-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.80
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 7277869) has the molecular formula C12H5Cl4NO3S and a molecular weight of 385.06 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID7277869
Molecular FormulaC12H5Cl4NO3S
Molecular Weight385.06 g/mol
Exact Mass382.87
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1cccs1
InChIInChI=1S/C12H5Cl4NO3S/c13-7-8(14)10(17-11(16)9(7)15)12(19)20-4-5(18)6-2-1-3-21-6/h1-3H,4H2
InChIKeyYPNYVLFFHHDDOS-UHFFFAOYSA-N
XLogP4.80
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 54.80
H-Bond Donors ≤ 50
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-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 7277869) is (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is YPNYVLFFHHDDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO3S/c13-7-8(14)10(17-11(16)9(7)15)12(19)20-4-5(18)6-2-1-3-21-6/h1-3H,4H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 385.06 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 7277869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).