[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C13H15ClN2O5S — CID 4028227

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c1-16(10-4-5-22(19,20)8-10)12(17)7-21-13(18)9-2-3-11(14)15-6-9/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyQSPSKMBEHVRVMH-UHFFFAOYSA-N
MW346.79 g/mol
LogP0.54
Rot. Bonds4

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 4028227) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID4028227
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c1-16(10-4-5-22(19,20)8-10)12(17)7-21-13(18)9-2-3-11(14)15-6-9/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyQSPSKMBEHVRVMH-UHFFFAOYSA-N
XLogP0.54
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 4028227) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is QSPSKMBEHVRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-16(10-4-5-22(19,20)8-10)12(17)7-21-13(18)9-2-3-11(14)15-6-9/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 346.79 g/mol, XLogP of 0.54, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 4028227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).