[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate

C13H16N2O4S — CID 30060919

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)CCc1ccsc1
InChIInChI=1S/C13H16N2O4S/c1-2-6-14-13(18)15-11(16)8-19-12(17)4-3-10-5-7-20-9-10/h2,5,7,9H,1,3-4,6,8H2,(H2,14,15,16,18)
InChIKeyXSRUPILFGPCXOG-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.24
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate (PubChem CID 30060919) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
PubChem CID30060919
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)CCc1ccsc1
InChIInChI=1S/C13H16N2O4S/c1-2-6-14-13(18)15-11(16)8-19-12(17)4-3-10-5-7-20-9-10/h2,5,7,9H,1,3-4,6,8H2,(H2,14,15,16,18)
InChIKeyXSRUPILFGPCXOG-UHFFFAOYSA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8654437
[2-(4-acetamidoanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611109
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 7705365
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610869
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631061
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631052
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610634
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610928
N-prop-2-enyl-3-(2-thiophen-3-ylethyl)benzamide
CID 91610141
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833340
5-oxo-5-(2-thiophen-3-ylethylcarbamoylamino)pentanoic acid
CID 61477594

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate (CID 30060919) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate is C=CCNC(=O)NC(=O)COC(=O)CCc1ccsc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is XSRUPILFGPCXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-6-14-13(18)15-11(16)8-19-12(17)4-3-10-5-7-20-9-10/h2,5,7,9H,1,3-4,6,8H2,(H2,14,15,16,18).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 296.35 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 30060919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).