[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate

C22H21NO4S — CID 8952047

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCCc1cccs1
InChIInChI=1S/C22H21NO4S/c24-21(23-13-12-20-7-4-14-28-20)16-27-22(25)18-8-10-19(11-9-18)26-15-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H,23,24)
InChIKeyLYRGDXWKZACKIH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.84
Rot. Bonds9

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate (PubChem CID 8952047) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
PubChem CID8952047
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCCc1cccs1
InChIInChI=1S/C22H21NO4S/c24-21(23-13-12-20-7-4-14-28-20)16-27-22(25)18-8-10-19(11-9-18)26-15-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H,23,24)
InChIKeyLYRGDXWKZACKIH-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
[2-oxo-2-(prop-2-enylamino)ethyl] 4-phenylmethoxybenzoate
CID 2607556
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
(2-benzamido-2-oxoethyl) 4-phenylmethoxybenzoate
CID 7264153
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(phenoxymethyl)furan-2-carboxylate
CID 42204645
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735138
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate
CID 8956273
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate (CID 8952047) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate is O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate?
The InChIKey is LYRGDXWKZACKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-21(23-13-12-20-7-4-14-28-20)16-27-22(25)18-8-10-19(11-9-18)26-15-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H,23,24).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate has a molecular weight of 395.48 g/mol, XLogP of 3.84, 9 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] 4-phenylmethoxybenzoate is sourced from PubChem (CID 8952047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).