[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

C22H22N2O6S2 — CID 16537425

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-24(15-19-5-3-13-31-19)21(25)16-30-22(26)11-8-17-6-9-20(10-7-17)32(27,28)23-14-18-4-2-12-29-18/h2-13,23H,14-16H2,1H3/b11-8+
InChIKeySRFAZOIZLYWHOH-DHZHZOJOSA-N
MW474.56 g/mol
LogP3.03
Rot. Bonds10

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 16537425) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID16537425
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-24(15-19-5-3-13-31-19)21(25)16-30-22(26)11-8-17-6-9-20(10-7-17)32(27,28)23-14-18-4-2-12-29-18/h2-13,23H,14-16H2,1H3/b11-8+
InChIKeySRFAZOIZLYWHOH-DHZHZOJOSA-N
XLogP3.03
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.03
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-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169479
[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
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317687
[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 18277938
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17422251
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17412142
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78784142
(E)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 16537425) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is CN(Cc1cccs1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is SRFAZOIZLYWHOH-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-24(15-19-5-3-13-31-19)21(25)16-30-22(26)11-8-17-6-9-20(10-7-17)32(27,28)23-14-18-4-2-12-29-18/h2-13,23H,14-16H2,1H3/b11-8+.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 474.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16537425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).