[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C12H13NO5S — CID 2693415

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1cccs1
InChIInChI=1S/C12H13NO5S/c14-11(13-6-9-2-1-5-19-9)8-18-12(15)10-7-16-3-4-17-10/h1-2,5,7H,3-4,6,8H2,(H,13,14)
InChIKeyXRMMSPDAZRFRJJ-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.80
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2693415) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2693415
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1cccs1
InChIInChI=1S/C12H13NO5S/c14-11(13-6-9-2-1-5-19-9)8-18-12(15)10-7-16-3-4-17-10/h1-2,5,7H,3-4,6,8H2,(H,13,14)
InChIKeyXRMMSPDAZRFRJJ-UHFFFAOYSA-N
XLogP0.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate 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-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2693415) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is XRMMSPDAZRFRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c14-11(13-6-9-2-1-5-19-9)8-18-12(15)10-7-16-3-4-17-10/h1-2,5,7H,3-4,6,8H2,(H,13,14).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2693415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).