[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate

C14H10Cl3NO3S — CID 2578669

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C14H10Cl3NO3S/c15-9-3-4-10(16)13(17)12(9)14(20)21-7-11(19)18-6-8-2-1-5-22-8/h1-5H,6-7H2,(H,18,19)
InChIKeyLGWCKPLUROKIHG-UHFFFAOYSA-N
MW378.66 g/mol
LogP4.18
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate (PubChem CID 2578669) has the molecular formula C14H10Cl3NO3S and a molecular weight of 378.66 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
PubChem CID2578669
Molecular FormulaC14H10Cl3NO3S
Molecular Weight378.66 g/mol
Exact Mass376.94
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NCc1cccs1
InChIInChI=1S/C14H10Cl3NO3S/c15-9-3-4-10(16)13(17)12(9)14(20)21-7-11(19)18-6-8-2-1-5-22-8/h1-5H,6-7H2,(H,18,19)
InChIKeyLGWCKPLUROKIHG-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 54.18
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] 2,6-dichlorobenzoate
CID 2364548
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2364701
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
CID 8863019
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
CID 2590084
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate (CID 2578669) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate?
The InChIKey is LGWCKPLUROKIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3S/c15-9-3-4-10(16)13(17)12(9)14(20)21-7-11(19)18-6-8-2-1-5-22-8/h1-5H,6-7H2,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate has a molecular weight of 378.66 g/mol, XLogP of 4.18, 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] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2578669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).