[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate

C21H18N2O5S — CID 9344318

IUPAC[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H18N2O5S/c24-19(14-28-20(25)13-16-9-4-5-10-17(16)23(26)27)22-21(18-11-6-12-29-18)15-7-2-1-3-8-15/h1-12,21H,13-14H2,(H,22,24)/t21-/m0/s1
InChIKeyDFASCDBFUIJHJU-NRFANRHFSA-N
MW410.45 g/mol
LogP3.65
Rot. Bonds8

About [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 9344318) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
PubChem CID9344318
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H18N2O5S/c24-19(14-28-20(25)13-16-9-4-5-10-17(16)23(26)27)22-21(18-11-6-12-29-18)15-7-2-1-3-8-15/h1-12,21H,13-14H2,(H,22,24)/t21-/m0/s1
InChIKeyDFASCDBFUIJHJU-NRFANRHFSA-N
XLogP3.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4-methylphenyl)acetate
CID 46611974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 46828730
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46606399
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230605
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230604
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-thiophen-3-ylpropanoate
CID 8631099
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
CID 9081020

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate (CID 9344318) is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate is O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is DFASCDBFUIJHJU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-19(14-28-20(25)13-16-9-4-5-10-17(16)23(26)27)22-21(18-11-6-12-29-18)15-7-2-1-3-8-15/h1-12,21H,13-14H2,(H,22,24)/t21-/m0/s1.
What are the key properties of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 410.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 9344318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).