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

C24H21ClN2O3S — CID 4566776

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-2-29-19-13-9-18(10-14-19)27-23(28)21-5-3-4-6-22(21)26-24(27)31-16-15-30-20-11-7-17(25)8-12-20/h3-14H,2,15-16H2,1H3
InChIKeyTZGSVTTVFROOKE-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.61
Rot. Bonds8

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

2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 4566776) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID4566776
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-2-29-19-13-9-18(10-14-19)27-23(28)21-5-3-4-6-22(21)26-24(27)31-16-15-30-20-11-7-17(25)8-12-20/h3-14H,2,15-16H2,1H3
InChIKeyTZGSVTTVFROOKE-UHFFFAOYSA-N
XLogP5.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.61
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-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
N-(4-ethoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23861407
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 4566776) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(SCCOc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is TZGSVTTVFROOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-2-29-19-13-9-18(10-14-19)27-23(28)21-5-3-4-6-22(21)26-24(27)31-16-15-30-20-11-7-17(25)8-12-20/h3-14H,2,15-16H2,1H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 452.96 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4566776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).