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

C16H14F3NO3S — CID 7603968

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCc1cccs1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)12-4-1-3-11(9-12)15(22)23-10-14(21)20-7-6-13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyWRKCQWIOYXZTDO-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.28
Rot. Bonds6

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate (PubChem CID 7603968) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
PubChem CID7603968
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCc1cccs1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)12-4-1-3-11(9-12)15(22)23-10-14(21)20-7-6-13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyWRKCQWIOYXZTDO-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
CID 8864901
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 55438026
N-(4-thiophen-2-ylbutyl)-3-(trifluoromethyl)benzamide
CID 174746651
N-(2-thiophen-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24628332
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate (CID 7603968) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate is O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is WRKCQWIOYXZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c17-16(18,19)12-4-1-3-11(9-12)15(22)23-10-14(21)20-7-6-13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 357.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7603968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).