[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C20H24N2O5S2 — CID 6217919

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-3-22(4-2)29(25,26)18-10-7-16(8-11-18)9-12-20(24)27-15-19(23)21-14-17-6-5-13-28-17/h5-13H,3-4,14-15H2,1-2H3,(H,21,23)/b12-9+
InChIKeyAJNVVQMZSZOGNM-FMIVXFBMSA-N
MW436.56 g/mol
LogP2.65
Rot. Bonds10

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 6217919) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID6217919
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-3-22(4-2)29(25,26)18-10-7-16(8-11-18)9-12-20(24)27-15-19(23)21-14-17-6-5-13-28-17/h5-13H,3-4,14-15H2,1-2H3,(H,21,23)/b12-9+
InChIKeyAJNVVQMZSZOGNM-FMIVXFBMSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 6217919) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is AJNVVQMZSZOGNM-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-3-22(4-2)29(25,26)18-10-7-16(8-11-18)9-12-20(24)27-15-19(23)21-14-17-6-5-13-28-17/h5-13H,3-4,14-15H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 436.56 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6217919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).