(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C24H22N4O5S — CID 135665391

IUPAC(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H22N4O5S/c1-28(16-22-26-21-7-3-2-6-20(21)24(30)27-22)23(29)13-10-17-8-11-19(12-9-17)34(31,32)25-15-18-5-4-14-33-18/h2-14,25H,15-16H2,1H3,(H,26,27,30)/b13-10+
InChIKeyXKLFVADCHRGYRP-JLHYYAGUSA-N
MW478.53 g/mol
LogP2.67
Rot. Bonds8

About (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135665391) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135665391
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H22N4O5S/c1-28(16-22-26-21-7-3-2-6-20(21)24(30)27-22)23(29)13-10-17-8-11-19(12-9-17)34(31,32)25-15-18-5-4-14-33-18/h2-14,25H,15-16H2,1H3,(H,26,27,30)/b13-10+
InChIKeyXKLFVADCHRGYRP-JLHYYAGUSA-N
XLogP2.67
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78784142
(E)-N-(2-anilino-2-oxoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46425027
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
(E)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
(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)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 40844535
(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135599233
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 135809140
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 47786550
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135665391) is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is XKLFVADCHRGYRP-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-28(16-22-26-21-7-3-2-6-20(21)24(30)27-22)23(29)13-10-17-8-11-19(12-9-17)34(31,32)25-15-18-5-4-14-33-18/h2-14,25H,15-16H2,1H3,(H,26,27,30)/b13-10+.
What are the key properties of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 478.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).