[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H20Cl2N2O5S — CID 24979811

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20Cl2N2O5S/c1-3-10(2)20(11-6-7-26(23,24)9-11)14(21)8-25-16(22)15-12(17)4-5-13(18)19-15/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyZVFWWTAOIUUKFZ-UHFFFAOYSA-N
MW423.32 g/mol
LogP2.36
Rot. Bonds6

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24979811) has the molecular formula C16H20Cl2N2O5S and a molecular weight of 423.32 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID24979811
Molecular FormulaC16H20Cl2N2O5S
Molecular Weight423.32 g/mol
Exact Mass422.05
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20Cl2N2O5S/c1-3-10(2)20(11-6-7-26(23,24)9-11)14(21)8-25-16(22)15-12(17)4-5-13(18)19-15/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyZVFWWTAOIUUKFZ-UHFFFAOYSA-N
XLogP2.36
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
[(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
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979818
2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl 3,6-dichloropyridine-2-carboxylate
CID 2633537
(Cyclohexylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2705794
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 4529534
[(1,1-Dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979806
[(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
Methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
CID 122423435

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 24979811) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CCC(C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ZVFWWTAOIUUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5S/c1-3-10(2)20(11-6-7-26(23,24)9-11)14(21)8-25-16(22)15-12(17)4-5-13(18)19-15/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 423.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24979811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).