[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate

C17H17NO5S — CID 8608475

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccccc1C=O)c1cccs1
InChIInChI=1S/C17H17NO5S/c1-12(15-7-4-8-24-15)18-16(20)10-23-17(21)11-22-14-6-3-2-5-13(14)9-19/h2-9,12H,10-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyAPKSGZVWRIHGMM-LBPRGKRZSA-N
MW347.39 g/mol
LogP2.36
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate (PubChem CID 8608475) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate
PubChem CID8608475
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccccc1C=O)c1cccs1
InChIInChI=1S/C17H17NO5S/c1-12(15-7-4-8-24-15)18-16(20)10-23-17(21)11-22-14-6-3-2-5-13(14)9-19/h2-9,12H,10-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyAPKSGZVWRIHGMM-LBPRGKRZSA-N
XLogP2.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197744
2-(2-ethoxyphenoxy)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7918077
2-(2-propan-2-ylphenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 45154352
2-(2-bromophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7847611
methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9197807
2-(2-acetamidophenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 17401958
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
CID 8609788
2-(2-cyanophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7742348
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849630
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273558
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570735

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate (CID 8608475) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate is C[C@H](NC(=O)COC(=O)COc1ccccc1C=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate?
The InChIKey is APKSGZVWRIHGMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12(15-7-4-8-24-15)18-16(20)10-23-17(21)11-22-14-6-3-2-5-13(14)9-19/h2-9,12H,10-11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate has a molecular weight of 347.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8608475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).