[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C13H15NO4S — CID 2388181

IUPAC[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)C(=O)NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H15NO4S/c1-9(2)13(17)14-11(15)8-18-12(16)6-5-10-4-3-7-19-10/h3-7,9H,8H2,1-2H3,(H,14,15,17)/b6-5+
InChIKeyQWZSHKYQAYMGQW-AATRIKPKSA-N
MW281.33 g/mol
LogP1.60
Rot. Bonds5

About [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2388181) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2388181
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)C(=O)NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H15NO4S/c1-9(2)13(17)14-11(15)8-18-12(16)6-5-10-4-3-7-19-10/h3-7,9H,8H2,1-2H3,(H,14,15,17)/b6-5+
InChIKeyQWZSHKYQAYMGQW-AATRIKPKSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(ethylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2119250
[2-(carbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2410803
[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-(Ethoxycarbonylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 2630244
(Tert-butylcarbamoyl)methyl thiophene-2-carboxylate
CID 3154019
(2-Amino-2-oxoethyl) 3-thiophen-2-ylprop-2-enoate
CID 3558823
[2-(Cyclopropylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4599624
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 5236660

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2388181) is [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CC(C)C(=O)NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is QWZSHKYQAYMGQW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(2)13(17)14-11(15)8-18-12(16)6-5-10-4-3-7-19-10/h3-7,9H,8H2,1-2H3,(H,14,15,17)/b6-5+.
What are the key properties of [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 281.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2388181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).