[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C12H11Cl3N2O5S — CID 4025840

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H11Cl3N2O5S/c13-7-3-16-11(10(15)9(7)14)12(19)22-4-8(18)17-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,17,18)
InChIKeyGYQYYOMUQYJAEQ-UHFFFAOYSA-N
MW401.66 g/mol
LogP1.50
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 4025840) has the molecular formula C12H11Cl3N2O5S and a molecular weight of 401.66 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID4025840
Molecular FormulaC12H11Cl3N2O5S
Molecular Weight401.66 g/mol
Exact Mass399.95
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H11Cl3N2O5S/c13-7-3-16-11(10(15)9(7)14)12(19)22-4-8(18)17-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,17,18)
InChIKeyGYQYYOMUQYJAEQ-UHFFFAOYSA-N
XLogP1.50
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2424890
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2494573
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5024664
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16286283
[2-(Cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4269366
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4838791
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4885371
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351704
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 4025840) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is GYQYYOMUQYJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O5S/c13-7-3-16-11(10(15)9(7)14)12(19)22-4-8(18)17-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,17,18).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 401.66 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4025840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).