[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate

C14H13ClN2O3S — CID 4829052

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C14H13ClN2O3S/c15-9-3-4-11(12(16)6-9)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8,16H2,(H,17,18)
InChIKeyDARUGLMBAUENPZ-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.46
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate (PubChem CID 4829052) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
PubChem CID4829052
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C14H13ClN2O3S/c15-9-3-4-11(12(16)6-9)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8,16H2,(H,17,18)
InChIKeyDARUGLMBAUENPZ-UHFFFAOYSA-N
XLogP2.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate (CID 4829052) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The InChIKey is DARUGLMBAUENPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-9-3-4-11(12(16)6-9)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8,16H2,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate has a molecular weight of 324.79 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 4829052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).