[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C13H16N2O4S — CID 2407369

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-9(2)14-13(18)15-11(16)8-19-12(17)6-5-10-4-3-7-20-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,18)/b6-5+
InChIKeyTXWRAXPKEIHMHZ-AATRIKPKSA-N
MW296.35 g/mol
LogP1.54
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2407369) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2407369
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-9(2)14-13(18)15-11(16)8-19-12(17)6-5-10-4-3-7-20-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,18)/b6-5+
InChIKeyTXWRAXPKEIHMHZ-AATRIKPKSA-N
XLogP1.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2407369) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is TXWRAXPKEIHMHZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)14-13(18)15-11(16)8-19-12(17)6-5-10-4-3-7-20-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,18)/b6-5+.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 296.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2407369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).