[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C13H12Cl4N2O5S — CID 4838791

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H12Cl4N2O5S/c1-19(6-2-3-25(22,23)5-6)7(20)4-24-13(21)11-9(15)8(14)10(16)12(17)18-11/h6H,2-5H2,1H3
InChIKeyQXXGOAVXLDVUSM-UHFFFAOYSA-N
MW450.13 g/mol
LogP2.50
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 4838791) has the molecular formula C13H12Cl4N2O5S and a molecular weight of 450.13 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID4838791
Molecular FormulaC13H12Cl4N2O5S
Molecular Weight450.13 g/mol
Exact Mass447.92
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H12Cl4N2O5S/c1-19(6-2-3-25(22,23)5-6)7(20)4-24-13(21)11-9(15)8(14)10(16)12(17)18-11/h6H,2-5H2,1H3
InChIKeyQXXGOAVXLDVUSM-UHFFFAOYSA-N
XLogP2.50
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24686900
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4885371
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979818
[(1,1-Dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979806
[(Butan-2-yl)(1,1-dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979811
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24817886
[2-[Cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16269818
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2459524
[2-Oxo-2-(propan-2-ylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482629
[2-(2-Methoxyethylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482633
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482641

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 4838791) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is QXXGOAVXLDVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl4N2O5S/c1-19(6-2-3-25(22,23)5-6)7(20)4-24-13(21)11-9(15)8(14)10(16)12(17)18-11/h6H,2-5H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 450.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 4838791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).