3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

C24H21FN2O2S — CID 7843936

IUPAC3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H21FN2O2S/c1-16-7-12-22(17(2)15-16)27-23(28)20-5-3-4-6-21(20)26-24(27)30-14-13-29-19-10-8-18(25)9-11-19/h3-12,15H,13-14H2,1-2H3
InChIKeySJKIQUIMSCREDJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.31
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 7843936) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID7843936
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H21FN2O2S/c1-16-7-12-22(17(2)15-16)27-23(28)20-5-3-4-6-21(20)26-24(27)30-14-13-29-19-10-8-18(25)9-11-19/h3-12,15H,13-14H2,1-2H3
InChIKeySJKIQUIMSCREDJ-UHFFFAOYSA-N
XLogP5.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.31
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-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42976264
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (CID 7843936) is 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is Cc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is SJKIQUIMSCREDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-16-7-12-22(17(2)15-16)27-23(28)20-5-3-4-6-21(20)26-24(27)30-14-13-29-19-10-8-18(25)9-11-19/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.31, 6 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-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 7843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).