6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

C18H16BrFN2O2S — CID 18269303

IUPAC6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCCOc2ccccc2F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H16BrFN2O2S/c1-2-22-17(23)13-11-12(19)7-8-15(13)21-18(22)25-10-9-24-16-6-4-3-5-14(16)20/h3-8,11H,2,9-10H2,1H3
InChIKeyBNBWUUNAILYDDH-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.49
Rot. Bonds6

About 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 18269303) has the molecular formula C18H16BrFN2O2S and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID18269303
Molecular FormulaC18H16BrFN2O2S
Molecular Weight423.31 g/mol
Exact Mass422.01
IUPAC Name6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCCOc2ccccc2F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H16BrFN2O2S/c1-2-22-17(23)13-11-12(19)7-8-15(13)21-18(22)25-10-9-24-16-6-4-3-5-14(16)20/h3-8,11H,2,9-10H2,1H3
InChIKeyBNBWUUNAILYDDH-UHFFFAOYSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.49
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-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200083
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 7876774
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60585759
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (CID 18269303) is 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is CCn1c(SCCOc2ccccc2F)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is BNBWUUNAILYDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2S/c1-2-22-17(23)13-11-12(19)7-8-15(13)21-18(22)25-10-9-24-16-6-4-3-5-14(16)20/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 423.31 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 18269303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).