[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate

C15H13ClFNO3S — CID 8624862

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1cccs1
InChIInChI=1S/C15H13ClFNO3S/c1-9(13-3-2-6-22-13)18-14(19)8-21-15(20)11-7-10(16)4-5-12(11)17/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyWNYATWBDWDYJEU-VIFPVBQESA-N
MW341.79 g/mol
LogP3.57
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8624862) has the molecular formula C15H13ClFNO3S and a molecular weight of 341.79 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
PubChem CID8624862
Molecular FormulaC15H13ClFNO3S
Molecular Weight341.79 g/mol
Exact Mass341.03
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1cccs1
InChIInChI=1S/C15H13ClFNO3S/c1-9(13-3-2-6-22-13)18-14(19)8-21-15(20)11-7-10(16)4-5-12(11)17/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyWNYATWBDWDYJEU-VIFPVBQESA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 7291398
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974913
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022071
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663634
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525064

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate (CID 8624862) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate is C[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is WNYATWBDWDYJEU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClFNO3S/c1-9(13-3-2-6-22-13)18-14(19)8-21-15(20)11-7-10(16)4-5-12(11)17/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 341.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).