[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C13H15NO4S — CID 4299310

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC=CCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H15NO4S/c1-2-7-14-12(16)9-18-13(17)6-5-10(15)11-4-3-8-19-11/h2-4,8H,1,5-7,9H2,(H,14,16)
InChIKeyJDUAJQRCYNGVQK-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.56
Rot. Bonds8

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4299310) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4299310
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC=CCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H15NO4S/c1-2-7-14-12(16)9-18-13(17)6-5-10(15)11-4-3-8-19-11/h2-4,8H,1,5-7,9H2,(H,14,16)
InChIKeyJDUAJQRCYNGVQK-UHFFFAOYSA-N
XLogP1.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364043
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364522
[2-(Cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2365065
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2103833
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2383250
[2-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3269340
[2-(Tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3280828
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5053667
2-(3,5-Dimethyl-1-piperidinyl)-2-oxoethyl gamma-oxo-2-thiophenebutanoate
CID 5079617
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2404844

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4299310) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is C=CCNC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JDUAJQRCYNGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-7-14-12(16)9-18-13(17)6-5-10(15)11-4-3-8-19-11/h2-4,8H,1,5-7,9H2,(H,14,16).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 281.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4299310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).