3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole

C31H29N3O5S2 — CID 22083697

IUPAC3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCOOSc1ccc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2nc(C)no2)cc1
InChIInChI=1S/C31H29N3O5S2/c1-20-33-30(38-34-20)28(22-11-13-26(14-12-22)40-39-37-4)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,35)36)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17-
InChIKeySMQVVRJINGOMFY-QRQIAZFYSA-N
MW587.72 g/mol
LogP7.05
Rot. Bonds9

About 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole

3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole (PubChem CID 22083697) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
PubChem CID22083697
Molecular FormulaC31H29N3O5S2
Molecular Weight587.72 g/mol
Exact Mass587.15
IUPAC Name3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCOOSc1ccc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2nc(C)no2)cc1
InChIInChI=1S/C31H29N3O5S2/c1-20-33-30(38-34-20)28(22-11-13-26(14-12-22)40-39-37-4)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,35)36)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17-
InChIKeySMQVVRJINGOMFY-QRQIAZFYSA-N
XLogP7.05
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole (CID 22083697) is 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole is COOSc1ccc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2nc(C)no2)cc1.
What is the InChIKey of 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The InChIKey is SMQVVRJINGOMFY-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-20-33-30(38-34-20)28(22-11-13-26(14-12-22)40-39-37-4)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,35)36)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17-.
What are the key properties of 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole has a molecular weight of 587.72 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(Z)-1-(4-methylperoxysulfanylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).