7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline

C21H17N3O3S — CID 652308

IUPAC7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline
SMILESCc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1
InChIInChI=1S/C21H17N3O3S/c1-12-3-5-14(6-4-12)20-24-23-19(27-20)10-28-21-13(2)7-15-8-17-18(26-11-25-17)9-16(15)22-21/h3-9H,10-11H2,1-2H3
InChIKeyJSIJJODNABETAW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.92
Rot. Bonds4

About 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline

7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline (PubChem CID 652308) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline.

Molecular Properties

Compound Name7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline
PubChem CID652308
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline
SMILESCc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1
InChIInChI=1S/C21H17N3O3S/c1-12-3-5-14(6-4-12)20-24-23-19(27-20)10-28-21-13(2)7-15-8-17-18(26-11-25-17)9-16(15)22-21/h3-9H,10-11H2,1-2H3
InChIKeyJSIJJODNABETAW-UHFFFAOYSA-N
XLogP4.92
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline?
The IUPAC name of 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline (CID 652308) is 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline.
What is the SMILES notation for 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline?
The canonical SMILES for 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline is Cc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1.
What is the InChIKey of 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline?
The InChIKey is JSIJJODNABETAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-3-5-14(6-4-12)20-24-23-19(27-20)10-28-21-13(2)7-15-8-17-18(26-11-25-17)9-16(15)22-21/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline?
7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline has a molecular weight of 391.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinoline is sourced from PubChem (CID 652308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).