[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate

C13H11BrN2O3S — CID 2364727

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1cccs1
InChIInChI=1S/C13H11BrN2O3S/c14-10-4-9(5-15-6-10)13(18)19-8-12(17)16-7-11-2-1-3-20-11/h1-6H,7-8H2,(H,16,17)
InChIKeyNWBQTIOZMDMGAI-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.38
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2364727) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate
PubChem CID2364727
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1cccs1
InChIInChI=1S/C13H11BrN2O3S/c14-10-4-9(5-15-6-10)13(18)19-8-12(17)16-7-11-2-1-3-20-11/h1-6H,7-8H2,(H,16,17)
InChIKeyNWBQTIOZMDMGAI-UHFFFAOYSA-N
XLogP2.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
[2-(Tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2411979
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-bromopyridine-3-carboxylate
CID 2416732
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2431489
2-(Cyclopentylamino)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2432352
2-Oxo-2-((thiophen-2-ylmethyl)amino)ethyl 2-(methylthio)nicotinate
CID 2693421

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate (CID 2364727) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is NWBQTIOZMDMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-10-4-9(5-15-6-10)13(18)19-8-12(17)16-7-11-2-1-3-20-11/h1-6H,7-8H2,(H,16,17).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 355.21 g/mol, XLogP of 2.38, 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] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2364727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).