methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate

C23H23ClN2O6S — CID 118915242

IUPACmethyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O
InChIInChI=1S/C23H23ClN2O6S/c1-31-21(27)12-26-22(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)23(26)28)17-8-14(9-17)13-32-33(2,29)30/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3
InChIKeyHNHSKZSMPDBMQH-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate (PubChem CID 118915242) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate
PubChem CID118915242
Molecular FormulaC23H23ClN2O6S
Molecular Weight490.97 g/mol
Exact Mass490.10
IUPAC Namemethyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O
InChIInChI=1S/C23H23ClN2O6S/c1-31-21(27)12-26-22(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)23(26)28)17-8-14(9-17)13-32-33(2,29)30/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3
InChIKeyHNHSKZSMPDBMQH-UHFFFAOYSA-N
XLogP3.36
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate (CID 118915242) is methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(COS(C)(=O)=O)C3)cc2c1=O.
What is the InChIKey of methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate?
The InChIKey is HNHSKZSMPDBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6S/c1-31-21(27)12-26-22(16-4-3-5-18(24)10-16)25-20-7-6-15(11-19(20)23(26)28)17-8-14(9-17)13-32-33(2,29)30/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3.
What are the key properties of methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate has a molecular weight of 490.97 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 118915242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).