2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C24H20Cl2N2O3S — CID 3957452

IUPAC2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20Cl2N2O3S/c1-2-30-18-10-8-17(9-11-18)28-23(29)19-5-3-4-6-21(19)27-24(28)32-14-13-31-22-12-7-16(25)15-20(22)26/h3-12,15H,2,13-14H2,1H3
InChIKeyBOOJFEDWAQMSTR-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.26
Rot. Bonds8

About 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 3957452) has the molecular formula C24H20Cl2N2O3S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID3957452
Molecular FormulaC24H20Cl2N2O3S
Molecular Weight487.41 g/mol
Exact Mass486.06
IUPAC Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20Cl2N2O3S/c1-2-30-18-10-8-17(9-11-18)28-23(29)19-5-3-4-6-21(19)27-24(28)32-14-13-31-22-12-7-16(25)15-20(22)26/h3-12,15H,2,13-14H2,1H3
InChIKeyBOOJFEDWAQMSTR-UHFFFAOYSA-N
XLogP6.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
CID 3652950
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5175474
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 3957452) is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is BOOJFEDWAQMSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3S/c1-2-30-18-10-8-17(9-11-18)28-23(29)19-5-3-4-6-21(19)27-24(28)32-14-13-31-22-12-7-16(25)15-20(22)26/h3-12,15H,2,13-14H2,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 487.41 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3957452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).