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

C21H20N2O6S2 — CID 29169479

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1cccs1
InChIInChI=1S/C21H20N2O6S2/c24-20(22-14-18-4-2-12-30-18)15-29-21(25)10-7-16-5-8-19(9-6-16)31(26,27)23-13-17-3-1-11-28-17/h1-12,23H,13-15H2,(H,22,24)/b10-7+
InChIKeySVZNPQABVYUIIH-JXMROGBWSA-N
MW460.53 g/mol
LogP2.69
Rot. Bonds10

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 29169479) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID29169479
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1cccs1
InChIInChI=1S/C21H20N2O6S2/c24-20(22-14-18-4-2-12-30-18)15-29-21(25)10-7-16-5-8-19(9-6-16)31(26,27)23-13-17-3-1-11-28-17/h1-12,23H,13-15H2,(H,22,24)/b10-7+
InChIKeySVZNPQABVYUIIH-JXMROGBWSA-N
XLogP2.69
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 16537425
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317687
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3922626
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 42992435
[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 18277938
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 29169479) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is SVZNPQABVYUIIH-JXMROGBWSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c24-20(22-14-18-4-2-12-30-18)15-29-21(25)10-7-16-5-8-19(9-6-16)31(26,27)23-13-17-3-1-11-28-17/h1-12,23H,13-15H2,(H,22,24)/b10-7+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 460.53 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29169479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).