[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C24H26N4O6S — CID 16569411

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC(N)=O)cc1
InChIInChI=1S/C24H26N4O6S/c1-3-27(4-2)35(32,33)18-12-9-17(10-13-18)11-14-23(30)34-16-22-26-20-8-6-5-7-19(20)24(31)28(22)15-21(25)29/h5-14H,3-4,15-16H2,1-2H3,(H2,25,29)/b14-11+
InChIKeyLRZNZXRKHCHUKX-SDNWHVSQSA-N
MW498.56 g/mol
LogP1.67
Rot. Bonds10

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 16569411) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID16569411
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC(N)=O)cc1
InChIInChI=1S/C24H26N4O6S/c1-3-27(4-2)35(32,33)18-12-9-17(10-13-18)11-14-23(30)34-16-22-26-20-8-6-5-7-19(20)24(31)28(22)15-21(25)29/h5-14H,3-4,15-16H2,1-2H3,(H2,25,29)/b14-11+
InChIKeyLRZNZXRKHCHUKX-SDNWHVSQSA-N
XLogP1.67
TPSA141.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 16569411) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC(N)=O)cc1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is LRZNZXRKHCHUKX-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-3-27(4-2)35(32,33)18-12-9-17(10-13-18)11-14-23(30)34-16-22-26-20-8-6-5-7-19(20)24(31)28(22)15-21(25)29/h5-14H,3-4,15-16H2,1-2H3,(H2,25,29)/b14-11+.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 498.56 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16569411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).