[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate

C20H19N3O5S — CID 135784488

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N3O5S/c1-3-11-21-29(26,27)15-8-6-7-14(12-15)20(25)28-13(2)18-22-17-10-5-4-9-16(17)19(24)23-18/h3-10,12-13,21H,1,11H2,2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyUBYOTXFEAQCEMD-CYBMUJFWSA-N
MW413.46 g/mol
LogP2.31
Rot. Bonds7

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 135784488) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID135784488
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N3O5S/c1-3-11-21-29(26,27)15-8-6-7-14(12-15)20(25)28-13(2)18-22-17-10-5-4-9-16(17)19(24)23-18/h3-10,12-13,21H,1,11H2,2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyUBYOTXFEAQCEMD-CYBMUJFWSA-N
XLogP2.31
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(methylsulfamoyl)benzoate
CID 135959606
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 136755689
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
CID 135739563
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 135784488) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is UBYOTXFEAQCEMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-11-21-29(26,27)15-8-6-7-14(12-15)20(25)28-13(2)18-22-17-10-5-4-9-16(17)19(24)23-18/h3-10,12-13,21H,1,11H2,2H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 135784488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).