[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate

C13H11ClN2O3S — CID 2417558

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCc1cccs1
InChIInChI=1S/C13H11ClN2O3S/c14-12-10(4-1-5-15-12)13(18)19-8-11(17)16-7-9-3-2-6-20-9/h1-6H,7-8H2,(H,16,17)
InChIKeyXRWCCCQLMGHYEV-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.27
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2417558) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2417558
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCc1cccs1
InChIInChI=1S/C13H11ClN2O3S/c14-12-10(4-1-5-15-12)13(18)19-8-11(17)16-7-9-3-2-6-20-9/h1-6H,7-8H2,(H,16,17)
InChIKeyXRWCCCQLMGHYEV-UHFFFAOYSA-N
XLogP2.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate (CID 2417558) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is XRWCCCQLMGHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-12-10(4-1-5-15-12)13(18)19-8-11(17)16-7-9-3-2-6-20-9/h1-6H,7-8H2,(H,16,17).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2417558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).