1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline

C24H16N2O2S — CID 132820496

IUPAC1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline
SMILESc1ccc(Sc2nc(-c3ccc4c(c3)OCO4)n3c2ccc2ccccc23)cc1
InChIInChI=1S/C24H16N2O2S/c1-2-7-18(8-3-1)29-24-20-12-10-16-6-4-5-9-19(16)26(20)23(25-24)17-11-13-21-22(14-17)28-15-27-21/h1-14H,15H2
InChIKeyCZKNFQZZWHDKOP-UHFFFAOYSA-N
MW396.47 g/mol
LogP6.03
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline

1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline (PubChem CID 132820496) has the molecular formula C24H16N2O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline
PubChem CID132820496
Molecular FormulaC24H16N2O2S
Molecular Weight396.47 g/mol
Exact Mass396.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline
SMILESc1ccc(Sc2nc(-c3ccc4c(c3)OCO4)n3c2ccc2ccccc23)cc1
InChIInChI=1S/C24H16N2O2S/c1-2-7-18(8-3-1)29-24-20-12-10-16-6-4-5-9-19(16)26(20)23(25-24)17-11-13-21-22(14-17)28-15-27-21/h1-14H,15H2
InChIKeyCZKNFQZZWHDKOP-UHFFFAOYSA-N
XLogP6.03
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)pyrrolo[1,2-a]quinoxaline
CID 155806764
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
CID 134119166
3-[2-(1,3-benzodioxol-5-yl)benzimidazol-1-yl]propan-1-ol
CID 82149522
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
1-[4-[5-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylsulfanylpropan-2-one
CID 159436261
3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 16764572
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 46234981
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
2-(1,3-benzodioxol-5-yl)-4-ethylimidazo[1,2-a]benzimidazole;hydrochloride
CID 52994959
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
CID 123899867

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline (CID 132820496) is 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline is c1ccc(Sc2nc(-c3ccc4c(c3)OCO4)n3c2ccc2ccccc23)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline?
The InChIKey is CZKNFQZZWHDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S/c1-2-7-18(8-3-1)29-24-20-12-10-16-6-4-5-9-19(16)26(20)23(25-24)17-11-13-21-22(14-17)28-15-27-21/h1-14H,15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline?
1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline has a molecular weight of 396.47 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-phenylsulfanylimidazo[1,5-a]quinoline is sourced from PubChem (CID 132820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).