2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

C23H19BrN2O3S — CID 3880310

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCCOc3cccc(Br)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H19BrN2O3S/c1-28-18-8-5-7-17(15-18)26-22(27)20-10-2-3-11-21(20)25-23(26)30-13-12-29-19-9-4-6-16(24)14-19/h2-11,14-15H,12-13H2,1H3
InChIKeyAKJGGFYXSNBMJO-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.33
Rot. Bonds7

About 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 3880310) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID3880310
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCCOc3cccc(Br)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H19BrN2O3S/c1-28-18-8-5-7-17(15-18)26-22(27)20-10-2-3-11-21(20)25-23(26)30-13-12-29-19-9-4-6-16(24)14-19/h2-11,14-15H,12-13H2,1H3
InChIKeyAKJGGFYXSNBMJO-UHFFFAOYSA-N
XLogP5.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.33
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-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
6-bromo-3-(3-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 2981621
3-(3,5-dimethoxyphenyl)-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365302
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 3880310) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(SCCOc3cccc(Br)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is AKJGGFYXSNBMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-28-18-8-5-7-17(15-18)26-22(27)20-10-2-3-11-21(20)25-23(26)30-13-12-29-19-9-4-6-16(24)14-19/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 483.39 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3880310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).