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

C15H14N2O5S2 — CID 7132106

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C15H14N2O5S2/c18-14(16-8-13-2-1-7-23-13)9-22-15(19)10-24-12-5-3-11(4-6-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyINESHGVLXJNCAE-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.61
Rot. Bonds8

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132106) has the molecular formula C15H14N2O5S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132106
Molecular FormulaC15H14N2O5S2
Molecular Weight366.42 g/mol
Exact Mass366.03
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C15H14N2O5S2/c18-14(16-8-13-2-1-7-23-13)9-22-15(19)10-24-12-5-3-11(4-6-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyINESHGVLXJNCAE-UHFFFAOYSA-N
XLogP2.61
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132106) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is INESHGVLXJNCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S2/c18-14(16-8-13-2-1-7-23-13)9-22-15(19)10-24-12-5-3-11(4-6-12)17(20)21/h1-7H,8-10H2,(H,16,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 366.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).