[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C12H7Cl2NO3S — CID 2443498

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H7Cl2NO3S/c13-10-4-3-9(19-10)8(16)6-18-12(17)7-2-1-5-15-11(7)14/h1-5H,6H2
InChIKeyUCTPEUVERKLRHL-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.49
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2443498) has the molecular formula C12H7Cl2NO3S and a molecular weight of 316.17 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2443498
Molecular FormulaC12H7Cl2NO3S
Molecular Weight316.17 g/mol
Exact Mass314.95
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C12H7Cl2NO3S/c13-10-4-3-9(19-10)8(16)6-18-12(17)7-2-1-5-15-11(7)14/h1-5H,6H2
InChIKeyUCTPEUVERKLRHL-UHFFFAOYSA-N
XLogP3.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.49
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

{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373720
2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2431489
2-Oxo-2-(thiophen-2-yl)ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2336405
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2365509
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3292830

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2443498) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is UCTPEUVERKLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO3S/c13-10-4-3-9(19-10)8(16)6-18-12(17)7-2-1-5-15-11(7)14/h1-5H,6H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 3.49, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2443498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).