[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate

C16H17NO4S — CID 8866793

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C16H17NO4S/c1-20-13-5-2-4-12(10-13)16(19)21-11-15(18)17-8-7-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyQKPOWXFTSBLECQ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.27
Rot. Bonds7

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate (PubChem CID 8866793) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
PubChem CID8866793
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C16H17NO4S/c1-20-13-5-2-4-12(10-13)16(19)21-11-15(18)17-8-7-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyQKPOWXFTSBLECQ-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,4-dimethoxybenzoate
CID 7604434
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
CID 33340577
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
N-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110295233
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135962
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
CID 8952047

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate (CID 8866793) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate?
The InChIKey is QKPOWXFTSBLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-13-5-2-4-12(10-13)16(19)21-11-15(18)17-8-7-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate has a molecular weight of 319.38 g/mol, XLogP of 2.27, 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-methoxybenzoate is sourced from PubChem (CID 8866793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).