[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate

C18H21NO4S — CID 24979227

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIInChI=1S/C18H21NO4S/c1-12-7-13(2)18(14(3)8-12)23-11-17(21)22-10-16(20)19-9-15-5-4-6-24-15/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyKHFBARRWZBOEDQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.91
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 24979227) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID24979227
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIInChI=1S/C18H21NO4S/c1-12-7-13(2)18(14(3)8-12)23-11-17(21)22-10-16(20)19-9-15-5-4-6-24-15/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyKHFBARRWZBOEDQ-UHFFFAOYSA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 40624817
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405476
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-cyanophenoxy)acetate
CID 9275268
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-nitrophenoxy)acetate
CID 2626600
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
2-(2,6-dimethylphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770102
5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid
CID 60652928
[2-(2-ethylanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997857
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631551
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8951493
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 24979227) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is KHFBARRWZBOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-7-13(2)18(14(3)8-12)23-11-17(21)22-10-16(20)19-9-15-5-4-6-24-15/h4-8H,9-11H2,1-3H3,(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 347.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 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-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 24979227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).