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

C21H24N2O3S — CID 3483877

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCOc1ccc(OCCSc2nc3ccccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)14-23-20(24)18-6-4-5-7-19(18)22-21(23)27-13-12-26-17-10-8-16(25-3)9-11-17/h4-11,15H,12-14H2,1-3H3
InChIKeyPMZRRFUBRMFQHG-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.23
Rot. Bonds8

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

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 3483877) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID3483877
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCOc1ccc(OCCSc2nc3ccccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)14-23-20(24)18-6-4-5-7-19(18)22-21(23)27-13-12-26-17-10-8-16(25-3)9-11-17/h4-11,15H,12-14H2,1-3H3
InChIKeyPMZRRFUBRMFQHG-UHFFFAOYSA-N
XLogP4.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.23
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-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
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-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
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
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 3483877) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is COc1ccc(OCCSc2nc3ccccc3c(=O)n2CC(C)C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is PMZRRFUBRMFQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15(2)14-23-20(24)18-6-4-5-7-19(18)22-21(23)27-13-12-26-17-10-8-16(25-3)9-11-17/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 384.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 3483877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).