[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C12H6Cl3NO3S — CID 2365093

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H6Cl3NO3S/c13-6-1-3-9(14)16-11(6)12(18)19-5-7(17)8-2-4-10(15)20-8/h1-4H,5H2
InChIKeyCRTCMCPSNZPLRS-UHFFFAOYSA-N
MW350.61 g/mol
LogP4.14
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2365093) has the molecular formula C12H6Cl3NO3S and a molecular weight of 350.61 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2365093
Molecular FormulaC12H6Cl3NO3S
Molecular Weight350.61 g/mol
Exact Mass348.91
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H6Cl3NO3S/c13-6-1-3-9(14)16-11(6)12(18)19-5-7(17)8-2-4-10(15)20-8/h1-4H,5H2
InChIKeyCRTCMCPSNZPLRS-UHFFFAOYSA-N
XLogP4.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 54.14
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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Related Compounds

2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9119825
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2431627
Bis[2-oxo-2-(2-thienyl)ethyl] 2,6-pyridinedicarboxylate
CID 3154665
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 4529534
Thiophen-2-ylmethyl 6-fluoropyridine-2-carboxylate
CID 115498906
2-Thiophen-2-ylethyl 6-fluoropyridine-2-carboxylate
CID 115498907
Methyl 2,3-dichlorothieno[3,2-b]pyridine-5-carboxylate
CID 15290717
Methyl 3-chlorothieno[3,2-b]pyridine-5-carboxylate
CID 18950577
Methyl 4-amino-3-chloro-6-(5-chlorothiophen-2-yl)pyridine-2-carboxylate
CID 22677251
Methyl 7-chlorothieno[3,2-b]pyridine-5-carboxylate
CID 66353308

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2365093) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is CRTCMCPSNZPLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO3S/c13-6-1-3-9(14)16-11(6)12(18)19-5-7(17)8-2-4-10(15)20-8/h1-4H,5H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 350.61 g/mol, XLogP of 4.14, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2365093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).