4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

C25H24N2O4S — CID 159878493

IUPAC4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILESCSc1ccc(C(=O)CCc2cccc3nc(C)n(C4CCC(=O)CC4=O)c(=O)c23)cc1
InChIInChI=1S/C25H24N2O4S/c1-15-26-20-5-3-4-17(8-13-22(29)16-6-10-19(32-2)11-7-16)24(20)25(31)27(15)21-12-9-18(28)14-23(21)30/h3-7,10-11,21H,8-9,12-14H2,1-2H3
InChIKeyIEQJWJMDJWZTHB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.11
Rot. Bonds6

About 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (PubChem CID 159878493) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
PubChem CID159878493
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILESCSc1ccc(C(=O)CCc2cccc3nc(C)n(C4CCC(=O)CC4=O)c(=O)c23)cc1
InChIInChI=1S/C25H24N2O4S/c1-15-26-20-5-3-4-17(8-13-22(29)16-6-10-19(32-2)11-7-16)24(20)25(31)27(15)21-12-9-18(28)14-23(21)30/h3-7,10-11,21H,8-9,12-14H2,1-2H3
InChIKeyIEQJWJMDJWZTHB-UHFFFAOYSA-N
XLogP4.11
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
CID 58252843
2-(4-chlorophenyl)-N-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxoquinazolin-5-yl]methyl]acetamide
CID 148731223
tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
CID 58252856
4-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 147199581
(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 157287369
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157439553
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-phenylpropyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]quinazolin-4-one;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 160568514
4-(5-amino-6,7,8-trideuterio-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 159872530
4-[7-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 159290984
N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 162554739

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (CID 159878493) is 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is CSc1ccc(C(=O)CCc2cccc3nc(C)n(C4CCC(=O)CC4=O)c(=O)c23)cc1.
What is the InChIKey of 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The InChIKey is IEQJWJMDJWZTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-26-20-5-3-4-17(8-13-22(29)16-6-10-19(32-2)11-7-16)24(20)25(31)27(15)21-12-9-18(28)14-23(21)30/h3-7,10-11,21H,8-9,12-14H2,1-2H3.
What are the key properties of 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione has a molecular weight of 448.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159878493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).