ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate

C22H18N2O4S — CID 1073607

IUPACethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCc3cccs3)o2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(28-20)12-17(13-23)21(25)24-14-19-4-3-11-29-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12+
InChIKeyGBGGAVSVZFLWEL-SFQUDFHCSA-N
MW406.46 g/mol
LogP4.41
Rot. Bonds7

About ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate (PubChem CID 1073607) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate
PubChem CID1073607
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Nameethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCc3cccs3)o2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(28-20)12-17(13-23)21(25)24-14-19-4-3-11-29-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12+
InChIKeyGBGGAVSVZFLWEL-SFQUDFHCSA-N
XLogP4.41
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate with MolForge

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Related Compounds

(3-Furan-2-yl-3-p-tolyl-propyl)-(1-thiophen-2-yl-ethyl)-amine
CID 3366871
Furan-2-carboxylic acid [(thiophen-2-ylmethyl)-carbamoyl]-p-tolyl-methyl ester
CID 652533
Ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 5111967
3-(furan-2-yl)-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 4218761
N-[3-(furan-2-yl)-3-phenylpropyl]thiophene-2-carboxamide
CID 3156997
N-[3-(furan-2-yl)-3-phenylpropyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3747284
N-[3-(furan-2-yl)-3-phenylpropyl]-N-(thiophen-2-ylmethyl)propanamide
CID 5025909
N-[2-(Furan-2-YL)-2-(thiophene-2-sulfonyl)ethyl]-3,4-dimethylbenzamide
CID 16032198
N-[2-(Furan-2-YL)-2-(thiophene-2-sulfonyl)ethyl]-3-methylbenzamide
CID 16032230
5-(4-(tert-Butyl)phenyl)-4-(4-(furan-3-yl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
CID 155565651
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]thiophene-2-carboxamide
CID 2954752
ethyl 4-(5-{(1Z)-2-cyano-3-[(1,1-dioxidotetrahydrothiophen-3-yl)amino]-3-oxoprop-1-en-1-yl}furan-2-yl)benzoate
CID 11947557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate (CID 1073607) is ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCc3cccs3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate?
The InChIKey is GBGGAVSVZFLWEL-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(28-20)12-17(13-23)21(25)24-14-19-4-3-11-29-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12+.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 1073607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).