[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C16H16N2O5S2 — CID 8944590

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C16H16N2O5S2/c19-15(17-8-7-13-2-1-9-24-13)10-23-16(20)11-25-14-5-3-12(4-6-14)18(21)22/h1-6,9H,7-8,10-11H2,(H,17,19)
InChIKeyTYXROKFPIAVKDJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.65
Rot. Bonds9

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 8944590) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID8944590
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C16H16N2O5S2/c19-15(17-8-7-13-2-1-9-24-13)10-23-16(20)11-25-14-5-3-12(4-6-14)18(21)22/h1-6,9H,7-8,10-11H2,(H,17,19)
InChIKeyTYXROKFPIAVKDJ-UHFFFAOYSA-N
XLogP2.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549305
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132025
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 33329578
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 8861846
2-(2-formyl-4-nitrophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951874
2-(4-acetamidophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 51153283
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 8944590) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is TYXROKFPIAVKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c19-15(17-8-7-13-2-1-9-24-13)10-23-16(20)11-25-14-5-3-12(4-6-14)18(21)22/h1-6,9H,7-8,10-11H2,(H,17,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 380.45 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).