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

C14H13ClN2O3S — CID 8864600

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1cccs1
InChIInChI=1S/C14H13ClN2O3S/c15-13-11(4-1-6-17-13)14(19)20-9-12(18)16-7-5-10-3-2-8-21-10/h1-4,6,8H,5,7,9H2,(H,16,18)
InChIKeyVLGGKJWOORDYPX-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.31
Rot. Bonds6

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 8864600) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID8864600
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1cccs1
InChIInChI=1S/C14H13ClN2O3S/c15-13-11(4-1-6-17-13)14(19)20-9-12(18)16-7-5-10-3-2-8-21-10/h1-4,6,8H,5,7,9H2,(H,16,18)
InChIKeyVLGGKJWOORDYPX-UHFFFAOYSA-N
XLogP2.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.31
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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Related Compounds

2-chloro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 18071300
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013830
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 23999374
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013889
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16562405

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate (CID 8864600) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is VLGGKJWOORDYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-13-11(4-1-6-17-13)14(19)20-9-12(18)16-7-5-10-3-2-8-21-10/h1-4,6,8H,5,7,9H2,(H,16,18).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 8864600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).