2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

C24H29N3O3S — CID 4817925

IUPAC2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCc1ccc(OCCSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-19-7-9-20(10-8-19)30-17-18-31-24-25-22-6-3-2-5-21(22)23(28)27(24)12-4-11-26-13-15-29-16-14-26/h2-3,5-10H,4,11-18H2,1H3
InChIKeyNNGNYQJIBSTAAB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.60
Rot. Bonds9

About 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (PubChem CID 4817925) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
PubChem CID4817925
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCc1ccc(OCCSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-19-7-9-20(10-8-19)30-17-18-31-24-25-22-6-3-2-5-21(22)23(28)27(24)12-4-11-26-13-15-29-16-14-26/h2-3,5-10H,4,11-18H2,1H3
InChIKeyNNGNYQJIBSTAAB-UHFFFAOYSA-N
XLogP3.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2420603
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087616
3-(3-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 4963457
2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 24618686
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2161219
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4805168
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2089296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (CID 4817925) is 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is Cc1ccc(OCCSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The InChIKey is NNGNYQJIBSTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-19-7-9-20(10-8-19)30-17-18-31-24-25-22-6-3-2-5-21(22)23(28)27(24)12-4-11-26-13-15-29-16-14-26/h2-3,5-10H,4,11-18H2,1H3.
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one has a molecular weight of 439.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 4817925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).