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

C25H24N2O2S — CID 7227057

IUPAC2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCCOc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-7-11-20(12-8-18)17-27-24(28)22-5-3-4-6-23(22)26-25(27)30-16-15-29-21-13-9-19(2)10-14-21/h3-14H,15-17H2,1-2H3
InChIKeyPUIKTGNLBPZVHD-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.23
Rot. Bonds7

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

2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one (PubChem CID 7227057) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
PubChem CID7227057
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCCOc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-7-11-20(12-8-18)17-27-24(28)22-5-3-4-6-23(22)26-25(27)30-16-15-29-21-13-9-19(2)10-14-21/h3-14H,15-17H2,1-2H3
InChIKeyPUIKTGNLBPZVHD-UHFFFAOYSA-N
XLogP5.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.23
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

3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
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-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4817925
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one (CID 7227057) is 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one is Cc1ccc(Cn2c(SCCOc3ccc(C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The InChIKey is PUIKTGNLBPZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-7-11-20(12-8-18)17-27-24(28)22-5-3-4-6-23(22)26-25(27)30-16-15-29-21-13-9-19(2)10-14-21/h3-14H,15-17H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 7227057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).