2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid

C23H23ClN2O6S — CID 118917454

IUPAC2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O
InChIInChI=1S/C23H23ClN2O6S/c1-13(23(28)29)26-21(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)22(26)27)17-8-14(9-17)12-32-33(2,30)31/h3-7,10-11,13-14,17H,8-9,12H2,1-2H3,(H,28,29)
InChIKeyLCGMBCGEWFEVOF-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid

2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid (PubChem CID 118917454) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid
PubChem CID118917454
Molecular FormulaC23H23ClN2O6S
Molecular Weight490.97 g/mol
Exact Mass490.10
IUPAC Name2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O
InChIInChI=1S/C23H23ClN2O6S/c1-13(23(28)29)26-21(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)22(26)27)17-8-14(9-17)12-32-33(2,30)31/h3-7,10-11,13-14,17H,8-9,12H2,1-2H3,(H,28,29)
InChIKeyLCGMBCGEWFEVOF-UHFFFAOYSA-N
XLogP3.83
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 118915265
2-[6-bromo-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-2-hydroxy-N-propan-2-ylacetamide
CID 118917450
2-[2-(3-chlorophenyl)-4-oxo-6-[2-(piperidin-1-ylmethyl)cyclopropyl]quinazolin-3-yl]-N-propan-2-ylacetamide
CID 118915232
2-[2-(3-chlorophenyl)-1-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142151
3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915206
N-[2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetamide
CID 170732444
2-[2-(3-chlorophenyl)-4-oxo-6-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 67417723
benzyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]propanoate
CID 23937732
2-[2-(3-chlorophenyl)-6-[3-(2-methylpyrrolidin-1-yl)propoxy]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 68688604
methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 131746466
(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 97034148
2-(3-chlorophenyl)-3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]quinazolin-4-one
CID 90463887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid (CID 118917454) is 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid is CC(C(=O)O)n1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid?
The InChIKey is LCGMBCGEWFEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6S/c1-13(23(28)29)26-21(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)22(26)27)17-8-14(9-17)12-32-33(2,30)31/h3-7,10-11,13-14,17H,8-9,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid?
2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid has a molecular weight of 490.97 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 118917454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).