[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C12H5Cl4NO3S — CID 2431627

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H5Cl4NO3S/c13-5-3-17-11(10(16)9(5)15)12(19)20-4-6(18)7-1-2-8(14)21-7/h1-3H,4H2
InChIKeyBPOCSYUQHOUARZ-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.80
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2431627) has the molecular formula C12H5Cl4NO3S and a molecular weight of 385.06 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2431627
Molecular FormulaC12H5Cl4NO3S
Molecular Weight385.06 g/mol
Exact Mass382.87
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H5Cl4NO3S/c13-5-3-17-11(10(16)9(5)15)12(19)20-4-6(18)7-1-2-8(14)21-7/h1-3H,4H2
InChIKeyBPOCSYUQHOUARZ-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

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

2-(5-Chlorothiophen-2-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2365093
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5024664
Ethyl 3-chloro-5-methylsulfanylpyridine-2-carboxylate
CID 53859120
Ethyl 5-chloro-3-ethylsulfanylpyridine-2-carboxylate
CID 156408898
Ethyl 3-chloro-5-ethylsulfanylpyridine-2-carboxylate
CID 156408989
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3995446
(2-Oxo-2-thiophen-2-ylethyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 7277869
[2-Oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7626256
[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7626257
[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7626373
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7703140

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2431627) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is BPOCSYUQHOUARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO3S/c13-5-3-17-11(10(16)9(5)15)12(19)20-4-6(18)7-1-2-8(14)21-7/h1-3H,4H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-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-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2431627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).