[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate

C14H10ClF2NO3S — CID 2364701

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NCc1cccs1
InChIInChI=1S/C14H10ClF2NO3S/c15-10-5-12(17)11(16)4-9(10)14(20)21-7-13(19)18-6-8-2-1-3-22-8/h1-5H,6-7H2,(H,18,19)
InChIKeyDBKZLZRTXZNJPU-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.15
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2364701) has the molecular formula C14H10ClF2NO3S and a molecular weight of 345.75 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2364701
Molecular FormulaC14H10ClF2NO3S
Molecular Weight345.75 g/mol
Exact Mass345.00
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)NCc1cccs1
InChIInChI=1S/C14H10ClF2NO3S/c15-10-5-12(17)11(16)4-9(10)14(20)21-7-13(19)18-6-8-2-1-3-22-8/h1-5H,6-7H2,(H,18,19)
InChIKeyDBKZLZRTXZNJPU-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
[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-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
CID 2578669
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
CID 2590084
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 2693479
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1H-indole-3-carboxylate
CID 7492917
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate (CID 2364701) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is DBKZLZRTXZNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO3S/c15-10-5-12(17)11(16)4-9(10)14(20)21-7-13(19)18-6-8-2-1-3-22-8/h1-5H,6-7H2,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 345.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2364701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).