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

C20H21BrN2O2S — CID 3365241

IUPAC2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCCOc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21BrN2O2S/c1-14(2)13-23-19(24)17-5-3-4-6-18(17)22-20(23)26-12-11-25-16-9-7-15(21)8-10-16/h3-10,14H,11-13H2,1-2H3
InChIKeyOEJHYINVQXNIBW-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.99
Rot. Bonds7

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

2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 3365241) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID3365241
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCCOc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21BrN2O2S/c1-14(2)13-23-19(24)17-5-3-4-6-18(17)22-20(23)26-12-11-25-16-9-7-15(21)8-10-16/h3-10,14H,11-13H2,1-2H3
InChIKeyOEJHYINVQXNIBW-UHFFFAOYSA-N
XLogP4.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.99
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

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3969444
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4817925
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 3365241) is 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCCOc2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is OEJHYINVQXNIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-14(2)13-23-19(24)17-5-3-4-6-18(17)22-20(23)26-12-11-25-16-9-7-15(21)8-10-16/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 433.37 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 3365241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).