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

C13H9Cl3N2O3S — CID 5024664

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C13H9Cl3N2O3S/c14-8-5-18-12(11(16)10(8)15)13(20)21-6-9(19)17-4-7-2-1-3-22-7/h1-3,5H,4,6H2,(H,17,19)
InChIKeyKLYFQSVDCWXOBV-UHFFFAOYSA-N
MW379.65 g/mol
LogP3.58
Rot. Bonds5

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 5024664) has the molecular formula C13H9Cl3N2O3S and a molecular weight of 379.65 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID5024664
Molecular FormulaC13H9Cl3N2O3S
Molecular Weight379.65 g/mol
Exact Mass377.94
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C13H9Cl3N2O3S/c14-8-5-18-12(11(16)10(8)15)13(20)21-6-9(19)17-4-7-2-1-3-22-7/h1-3,5H,4,6H2,(H,17,19)
InChIKeyKLYFQSVDCWXOBV-UHFFFAOYSA-N
XLogP3.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9119825
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2365509
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2431627
JAR-KUA-41bd5a3d-1
CID 156906224
[2-(Benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484977
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] pyridine-2-carboxylate
CID 2693083
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 4529534
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496947
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 3929447
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905771

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 5024664) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is KLYFQSVDCWXOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O3S/c14-8-5-18-12(11(16)10(8)15)13(20)21-6-9(19)17-4-7-2-1-3-22-7/h1-3,5H,4,6H2,(H,17,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 379.65 g/mol, XLogP of 3.58, 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-trichloropyridine-2-carboxylate is sourced from PubChem (CID 5024664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).