4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide

C25H22ClN3O2S — CID 42739980

IUPAC4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-17-11-13-19(14-12-17)27-23(30)10-5-15-32-25-28-22-9-3-2-8-21(22)24(31)29(25)20-7-4-6-18(26)16-20/h2-4,6-9,11-14,16H,5,10,15H2,1H3,(H,27,30)
InChIKeyODXRYTWHZVOIRV-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.86
Rot. Bonds7

About 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide

4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide (PubChem CID 42739980) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
PubChem CID42739980
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-17-11-13-19(14-12-17)27-23(30)10-5-15-32-25-28-22-9-3-2-8-21(22)24(31)29(25)20-7-4-6-18(26)16-20/h2-4,6-9,11-14,16H,5,10,15H2,1H3,(H,27,30)
InChIKeyODXRYTWHZVOIRV-UHFFFAOYSA-N
XLogP5.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?
The IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide (CID 42739980) is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?
The canonical SMILES for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?
The InChIKey is ODXRYTWHZVOIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17-11-13-19(14-12-17)27-23(30)10-5-15-32-25-28-22-9-3-2-8-21(22)24(31)29(25)20-7-4-6-18(26)16-20/h2-4,6-9,11-14,16H,5,10,15H2,1H3,(H,27,30).
What are the key properties of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide has a molecular weight of 463.99 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 42739980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).