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

C24H22N2O2S — CID 16532214

IUPAC2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3ccccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-23(27)20-8-4-5-9-21(20)25-24(26)29-16-15-28-22-10-6-3-7-18(22)2/h3-14H,15-16H2,1-2H3
InChIKeyBCPYBWRYEBNZPV-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.17
Rot. Bonds6

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

2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 16532214) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID16532214
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3ccccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-23(27)20-8-4-5-9-21(20)25-24(26)29-16-15-28-22-10-6-3-7-18(22)2/h3-14H,15-16H2,1-2H3
InChIKeyBCPYBWRYEBNZPV-UHFFFAOYSA-N
XLogP5.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.17
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-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 7843936
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (CID 16532214) is 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCCOc3ccccc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is BCPYBWRYEBNZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-23(27)20-8-4-5-9-21(20)25-24(26)29-16-15-28-22-10-6-3-7-18(22)2/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 402.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 16532214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).