[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate

C20H24N2O5S — CID 33340577

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)c1
InChIInChI=1S/C20H24N2O5S/c1-14(2)12-26-16-6-3-5-15(11-16)19(24)27-13-18(23)22-20(25)21-9-8-17-7-4-10-28-17/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23,25)
InChIKeyHAJWXKGQMGVMRU-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.01
Rot. Bonds9

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate (PubChem CID 33340577) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
PubChem CID33340577
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)c1
InChIInChI=1S/C20H24N2O5S/c1-14(2)12-26-16-6-3-5-15(11-16)19(24)27-13-18(23)22-20(25)21-9-8-17-7-4-10-28-17/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23,25)
InChIKeyHAJWXKGQMGVMRU-UHFFFAOYSA-N
XLogP3.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 27717102
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2,4,6-trimethylbenzoate
CID 55384222
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531108
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 46806226
1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 33328996
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(phenoxymethyl)furan-2-carboxylate
CID 42204645
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate (CID 33340577) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is HAJWXKGQMGVMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)12-26-16-6-3-5-15(11-16)19(24)27-13-18(23)22-20(25)21-9-8-17-7-4-10-28-17/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23,25).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 404.49 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 33340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).