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

C12H13NO3S — CID 2386862

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NC1CC1
InChIInChI=1S/C12H13NO3S/c14-11(13-9-3-4-9)8-16-12(15)6-5-10-2-1-7-17-10/h1-2,5-7,9H,3-4,8H2,(H,13,14)/b6-5+
InChIKeyMYVIDMPKVXTGGK-AATRIKPKSA-N
MW251.31 g/mol
LogP1.58
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2386862) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2386862
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NC1CC1
InChIInChI=1S/C12H13NO3S/c14-11(13-9-3-4-9)8-16-12(15)6-5-10-2-1-7-17-10/h1-2,5-7,9H,3-4,8H2,(H,13,14)/b6-5+
InChIKeyMYVIDMPKVXTGGK-AATRIKPKSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2423459
Thiophene-2-carboxylic acid 1-cyclopropylcarbamoyl-ethyl ester
CID 3227620
[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-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2346641
[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2388181
[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-pyrrolidin-1-ylethyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 5847709
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6006873

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2386862) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is MYVIDMPKVXTGGK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(13-9-3-4-9)8-16-12(15)6-5-10-2-1-7-17-10/h1-2,5-7,9H,3-4,8H2,(H,13,14)/b6-5+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 251.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2386862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).