3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one

C24H22N2O2S — CID 51365408

IUPAC3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-20-13-11-19(12-14-20)17-26-23(27)21-9-5-6-10-22(21)25-24(26)29-16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyXPQWTJFDHCTFPE-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.79
Rot. Bonds7

About 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one

3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one (PubChem CID 51365408) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
PubChem CID51365408
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-20-13-11-19(12-14-20)17-26-23(27)21-9-5-6-10-22(21)25-24(26)29-16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyXPQWTJFDHCTFPE-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46531309
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
3-(3,5-dimethoxyphenyl)-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365302
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
2-cyclopentylsulfanyl-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 60620109

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one (CID 51365408) is 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one is COc1ccc(Cn2c(SCCc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The InChIKey is XPQWTJFDHCTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-28-20-13-11-19(12-14-20)17-26-23(27)21-9-5-6-10-22(21)25-24(26)29-16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one has a molecular weight of 402.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 51365408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).