[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C13H14N2O3S — CID 2397565

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H14N2O3S/c1-15(8-3-7-14)12(16)10-18-13(17)6-5-11-4-2-9-19-11/h2,4-6,9H,3,8,10H2,1H3/b6-5+
InChIKeyGSGIYTOGBMNGCN-AATRIKPKSA-N
MW278.33 g/mol
LogP1.68
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2397565) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2397565
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H14N2O3S/c1-15(8-3-7-14)12(16)10-18-13(17)6-5-11-4-2-9-19-11/h2,4-6,9H,3,8,10H2,1H3/b6-5+
InChIKeyGSGIYTOGBMNGCN-AATRIKPKSA-N
XLogP1.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
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-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2346641
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413625
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355410
(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
[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
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5975521

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2397565) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CN(CCC#N)C(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is GSGIYTOGBMNGCN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15(8-3-7-14)12(16)10-18-13(17)6-5-11-4-2-9-19-11/h2,4-6,9H,3,8,10H2,1H3/b6-5+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 278.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2397565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).