[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate

C12H13NO3S — CID 5236660

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate
SMILESC=CCNC(=O)COC(=O)C=Cc1cccs1
InChIInChI=1S/C12H13NO3S/c1-2-7-13-11(14)9-16-12(15)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,13,14)
InChIKeyDVAOGMZTYLVSDG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.61
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 5236660) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID5236660
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate
SMILESC=CCNC(=O)COC(=O)C=Cc1cccs1
InChIInChI=1S/C12H13NO3S/c1-2-7-13-11(14)9-16-12(15)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,13,14)
InChIKeyDVAOGMZTYLVSDG-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2386862
[2-(methylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2423459
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5790220
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653731
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2397565
[2-(ethylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2119250
[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2388181
[2-(carbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2410803
[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate
CID 72696081
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413625
(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 2381817
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2693415

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate (CID 5236660) is [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate is C=CCNC(=O)COC(=O)C=Cc1cccs1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is DVAOGMZTYLVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-7-13-11(14)9-16-12(15)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,13,14).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 251.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 5236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).