2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C21H20N2O4S — CID 7515453

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1C[C@H]1CCCO1
InChIInChI=1S/C21H20N2O4S/c24-20-16-5-1-2-6-17(16)22-21(23(20)11-15-4-3-9-25-15)28-12-14-7-8-18-19(10-14)27-13-26-18/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1
InChIKeySZDCFVIUOZRMLJ-OAHLLOKOSA-N
MW396.47 g/mol
LogP3.60
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7515453) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7515453
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1C[C@H]1CCCO1
InChIInChI=1S/C21H20N2O4S/c24-20-16-5-1-2-6-17(16)22-21(23(20)11-15-4-3-9-25-15)28-12-14-7-8-18-19(10-14)27-13-26-18/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1
InChIKeySZDCFVIUOZRMLJ-OAHLLOKOSA-N
XLogP3.60
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 92896257
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7515453) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1C[C@H]1CCCO1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is SZDCFVIUOZRMLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-20-16-5-1-2-6-17(16)22-21(23(20)11-15-4-3-9-25-15)28-12-14-7-8-18-19(10-14)27-13-26-18/h1-2,5-8,10,15H,3-4,9,11-13H2/t15-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 396.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7515453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).