3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

C25H24N2O2S — CID 7604881

IUPAC3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCCOc3ccccc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H24N2O2S/c1-18-13-14-23(19(2)17-18)27-24(28)21-11-6-7-12-22(21)26-25(27)30-16-8-15-29-20-9-4-3-5-10-20/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeyGSNXQHYQDMHOIV-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.56
Rot. Bonds7

About 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (PubChem CID 7604881) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
PubChem CID7604881
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCCOc3ccccc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H24N2O2S/c1-18-13-14-23(19(2)17-18)27-24(28)21-11-6-7-12-22(21)26-25(27)30-16-8-15-29-20-9-4-3-5-10-20/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeyGSNXQHYQDMHOIV-UHFFFAOYSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 7843936
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (CID 7604881) is 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one is Cc1ccc(-n2c(SCCCOc3ccccc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The InChIKey is GSNXQHYQDMHOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-13-14-23(19(2)17-18)27-24(28)21-11-6-7-12-22(21)26-25(27)30-16-8-15-29-20-9-4-3-5-10-20/h3-7,9-14,17H,8,15-16H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7604881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).