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

C16H15N3O6S2 — CID 35969187

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S2/c17-16(22)10-3-4-13(12(6-10)19(23)24)27-9-15(21)25-8-14(20)18-7-11-2-1-5-26-11/h1-6H,7-9H2,(H2,17,22)(H,18,20)
InChIKeyFBIMVSMLQJOWSG-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.71
Rot. Bonds9

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 35969187) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID35969187
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S2/c17-16(22)10-3-4-13(12(6-10)19(23)24)27-9-15(21)25-8-14(20)18-7-11-2-1-5-26-11/h1-6H,7-9H2,(H2,17,22)(H,18,20)
InChIKeyFBIMVSMLQJOWSG-UHFFFAOYSA-N
XLogP1.71
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 35969187) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is NC(=O)c1ccc(SCC(=O)OCC(=O)NCc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is FBIMVSMLQJOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c17-16(22)10-3-4-13(12(6-10)19(23)24)27-9-15(21)25-8-14(20)18-7-11-2-1-5-26-11/h1-6H,7-9H2,(H2,17,22)(H,18,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 409.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 35969187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).