[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate

C17H20N2O3S — CID 7778581

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C17H20N2O3S/c1-19(2)14-6-3-5-13(11-14)17(21)22-12-16(20)18-9-8-15-7-4-10-23-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,20)
InChIKeyFIENDKNLLWDMKI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.33
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate (PubChem CID 7778581) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
PubChem CID7778581
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C17H20N2O3S/c1-19(2)14-6-3-5-13(11-14)17(21)22-12-16(20)18-9-8-15-7-4-10-23-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,20)
InChIKeyFIENDKNLLWDMKI-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228812
[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
CID 9228871
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16562405
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
CID 33340577

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate (CID 7778581) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)NCCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate?
The InChIKey is FIENDKNLLWDMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-19(2)14-6-3-5-13(11-14)17(21)22-12-16(20)18-9-8-15-7-4-10-23-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,20).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate has a molecular weight of 332.43 g/mol, XLogP of 2.33, 7 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] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7778581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).