[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate

C22H20FNO4S — CID 7439920

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-15(20-7-4-12-29-20)24-21(25)14-28-22(26)18-5-2-3-6-19(18)27-13-16-8-10-17(23)11-9-16/h2-12,15H,13-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyRRPWKHMXVQHFOC-HNNXBMFYSA-N
MW413.47 g/mol
LogP4.50
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 7439920) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID7439920
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-15(20-7-4-12-29-20)24-21(25)14-28-22(26)18-5-2-3-6-19(18)27-13-16-8-10-17(23)11-9-16/h2-12,15H,13-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyRRPWKHMXVQHFOC-HNNXBMFYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-benzamidobenzoate
CID 7835723
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525064
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42962998
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7853291
2-(2,4-difluorophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 31849974
2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]-N-phenylbenzamide
CID 40616574
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 7439920) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate is C[C@H](NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is RRPWKHMXVQHFOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-15(20-7-4-12-29-20)24-21(25)14-28-22(26)18-5-2-3-6-19(18)27-13-16-8-10-17(23)11-9-16/h2-12,15H,13-14H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 7439920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).