[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate

C15H15FN2O3S — CID 24501401

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)NCCc1cccs1
InChIInChI=1S/C15H15FN2O3S/c16-10-3-4-12(13(17)8-10)15(20)21-9-14(19)18-6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9,17H2,(H,18,19)
InChIKeyZFLWYKLYWCLTTA-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.99
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate (PubChem CID 24501401) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
PubChem CID24501401
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)NCCc1cccs1
InChIInChI=1S/C15H15FN2O3S/c16-10-3-4-12(13(17)8-10)15(20)21-9-14(19)18-6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9,17H2,(H,18,19)
InChIKeyZFLWYKLYWCLTTA-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,4-dimethoxybenzoate
CID 7604434
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
2-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 62075015
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
CID 8863019
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate (CID 24501401) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate?
The InChIKey is ZFLWYKLYWCLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-10-3-4-12(13(17)8-10)15(20)21-9-14(19)18-6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9,17H2,(H,18,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate has a molecular weight of 322.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 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-amino-4-fluorobenzoate is sourced from PubChem (CID 24501401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).