3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one

C17H14ClFN2O2S — CID 27908748

IUPAC3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
SMILESCOCCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O2S/c1-23-8-9-24-17-20-15-5-3-2-4-12(15)16(22)21(17)11-6-7-14(19)13(18)10-11/h2-7,10H,8-9H2,1H3
InChIKeyQPWYEJHWJRLWHI-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.92
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one

3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one (PubChem CID 27908748) has the molecular formula C17H14ClFN2O2S and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
PubChem CID27908748
Molecular FormulaC17H14ClFN2O2S
Molecular Weight364.83 g/mol
Exact Mass364.04
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
SMILESCOCCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O2S/c1-23-8-9-24-17-20-15-5-3-2-4-12(15)16(22)21(17)11-6-7-14(19)13(18)10-11/h2-7,10H,8-9H2,1H3
InChIKeyQPWYEJHWJRLWHI-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.92
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-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
CID 7202003
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768946
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3673811
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one (CID 27908748) is 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one is COCCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one?
The InChIKey is QPWYEJHWJRLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S/c1-23-8-9-24-17-20-15-5-3-2-4-12(15)16(22)21(17)11-6-7-14(19)13(18)10-11/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one has a molecular weight of 364.83 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 27908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).