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

C13H13Cl3N2O5S — CID 41156062

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13Cl3N2O5S/c1-18(7-2-3-24(21,22)6-7)9(19)5-23-13(20)12-11(16)10(15)8(14)4-17-12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyFTUXVPZZZCTGAI-ZETCQYMHSA-N
MW415.68 g/mol
LogP1.84
Rot. Bonds4

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 41156062) has the molecular formula C13H13Cl3N2O5S and a molecular weight of 415.68 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID41156062
Molecular FormulaC13H13Cl3N2O5S
Molecular Weight415.68 g/mol
Exact Mass413.96
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13Cl3N2O5S/c1-18(7-2-3-24(21,22)6-7)9(19)5-23-13(20)12-11(16)10(15)8(14)4-17-12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyFTUXVPZZZCTGAI-ZETCQYMHSA-N
XLogP1.84
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 25338245
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 41156062) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FTUXVPZZZCTGAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Cl3N2O5S/c1-18(7-2-3-24(21,22)6-7)9(19)5-23-13(20)12-11(16)10(15)8(14)4-17-12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 415.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 41156062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).