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

C21H24N2O6S2 — CID 55371116

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)N2CCCC2c2cccs2)ccc1OC
InChIInChI=1S/C21H24N2O6S2/c1-22-31(26,27)19-13-15(7-9-17(19)28-2)8-10-21(25)29-14-20(24)23-11-3-5-16(23)18-6-4-12-30-18/h4,6-10,12-13,16,22H,3,5,11,14H2,1-2H3/b10-8+
InChIKeyOFNSUGAQUFUWBU-CSKARUKUSA-N
MW464.57 g/mol
LogP2.58
Rot. Bonds8

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

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55371116) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55371116
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)N2CCCC2c2cccs2)ccc1OC
InChIInChI=1S/C21H24N2O6S2/c1-22-31(26,27)19-13-15(7-9-17(19)28-2)8-10-21(25)29-14-20(24)23-11-3-5-16(23)18-6-4-12-30-18/h4,6-10,12-13,16,22H,3,5,11,14H2,1-2H3/b10-8+
InChIKeyOFNSUGAQUFUWBU-CSKARUKUSA-N
XLogP2.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55371263
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55371208
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42907920
2-(5-chloro-2,4-dimethoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17423018
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 31833911

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 55371116) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)N2CCCC2c2cccs2)ccc1OC.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is OFNSUGAQUFUWBU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-22-31(26,27)19-13-15(7-9-17(19)28-2)8-10-21(25)29-14-20(24)23-11-3-5-16(23)18-6-4-12-30-18/h4,6-10,12-13,16,22H,3,5,11,14H2,1-2H3/b10-8+.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 464.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55371116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).