2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one

C24H22N2O2S — CID 42972856

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C24H22N2O2S/c27-23-21-12-3-4-13-22(21)25-24(26(23)15-19-10-6-14-28-19)29-16-18-9-5-8-17-7-1-2-11-20(17)18/h1-5,7-9,11-13,19H,6,10,14-16H2
InChIKeyDTHHYRPGBZELAJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.02
Rot. Bonds5

About 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one

2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one (PubChem CID 42972856) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
PubChem CID42972856
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C24H22N2O2S/c27-23-21-12-3-4-13-22(21)25-24(26(23)15-19-10-6-14-28-19)29-16-18-9-5-8-17-7-1-2-11-20(17)18/h1-5,7-9,11-13,19H,6,10,14-16H2
InChIKeyDTHHYRPGBZELAJ-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-ethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869185
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8581817
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 35361433
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one (CID 42972856) is 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc3ccccc23)n1CC1CCCO1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The InChIKey is DTHHYRPGBZELAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-23-21-12-3-4-13-22(21)25-24(26(23)15-19-10-6-14-28-19)29-16-18-9-5-8-17-7-1-2-11-20(17)18/h1-5,7-9,11-13,19H,6,10,14-16H2.
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one?
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one has a molecular weight of 402.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 42972856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).