6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one

C18H17BrN2O2S — CID 7876774

IUPAC6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
SMILESCCOCCSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17BrN2O2S/c1-2-23-10-11-24-18-20-16-9-8-13(19)12-15(16)17(22)21(18)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3
InChIKeyPUUIPZRUVNWNQA-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.28
Rot. Bonds6

About 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one

6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one (PubChem CID 7876774) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
PubChem CID7876774
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
SMILESCCOCCSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17BrN2O2S/c1-2-23-10-11-24-18-20-16-9-8-13(19)12-15(16)17(22)21(18)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3
InChIKeyPUUIPZRUVNWNQA-UHFFFAOYSA-N
XLogP4.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one 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

6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
2-ethoxyethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
CID 14947183
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3880310
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 18269303
6-bromo-3-(3-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 2981621
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one
CID 177325708
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one?
The IUPAC name of 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one (CID 7876774) is 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one is CCOCCSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one?
The InChIKey is PUUIPZRUVNWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-2-23-10-11-24-18-20-16-9-8-13(19)12-15(16)17(22)21(18)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one?
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one has a molecular weight of 405.32 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 7876774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).