ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate

C21H24N2O3S — CID 51282466

IUPACethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-26-21(25)12-9-16-7-10-17(11-8-16)22-15-20(24)23-13-3-5-18(23)19-6-4-14-27-19/h4,6-12,14,18,22H,2-3,5,13,15H2,1H3/b12-9+
InChIKeyJLIWGLAKZKOLOA-FMIVXFBMSA-N
MW384.50 g/mol
LogP4.10
Rot. Bonds7

About ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate (PubChem CID 51282466) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
PubChem CID51282466
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nameethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-26-21(25)12-9-16-7-10-17(11-8-16)22-15-20(24)23-13-3-5-18(23)19-6-4-14-27-19/h4,6-12,14,18,22H,2-3,5,13,15H2,1H3/b12-9+
InChIKeyJLIWGLAKZKOLOA-FMIVXFBMSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.10
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

ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55371208
2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 55918213
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55371116
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55371263

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate (CID 51282466) is ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate?
The InChIKey is JLIWGLAKZKOLOA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-26-21(25)12-9-16-7-10-17(11-8-16)22-15-20(24)23-13-3-5-18(23)19-6-4-14-27-19/h4,6-12,14,18,22H,2-3,5,13,15H2,1H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate has a molecular weight of 384.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 51282466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).