ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate

C11H12N2O2S — CID 3299221

IUPACethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNCc1cccs1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)9(6-12)7-13-8-10-4-3-5-16-10/h3-5,7,13H,2,8H2,1H3
InChIKeyOXLROGNGNYEFDS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate

ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate (PubChem CID 3299221) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
PubChem CID3299221
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNCc1cccs1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)9(6-12)7-13-8-10-4-3-5-16-10/h3-5,7,13H,2,8H2,1H3
InChIKeyOXLROGNGNYEFDS-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
CID 3492859
Ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3842192
ethyl (E)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
CID 2805708
ethyl (Z)-2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2822009
N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
CID 3738158
ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
CID 2822799
Ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852394
ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
CID 118050692
Ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
CID 174986884
ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
CID 6929484
ethyl (E)-2-cyano-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
CID 6975439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate (CID 3299221) is ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate is CCOC(=O)C(C#N)=CNCc1cccs1.
What is the InChIKey of ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The InChIKey is OXLROGNGNYEFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-11(14)9(6-12)7-13-8-10-4-3-5-16-10/h3-5,7,13H,2,8H2,1H3.
What are the key properties of ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate?
ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate has a molecular weight of 236.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 3299221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).