7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C22H13FN4O4S2 — CID 50829444

IUPAC7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2nc(-c4cccs4)no2)n1-c1ccc(F)cc1)OCO3
InChIInChI=1S/C22H13FN4O4S2/c23-12-3-5-13(6-4-12)27-21(28)14-8-16-17(30-11-29-16)9-15(14)24-22(27)33-10-19-25-20(26-31-19)18-2-1-7-32-18/h1-9H,10-11H2
InChIKeyMKQNQNFTKJRVAG-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.66
Rot. Bonds5

About 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 50829444) has the molecular formula C22H13FN4O4S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID50829444
Molecular FormulaC22H13FN4O4S2
Molecular Weight480.50 g/mol
Exact Mass480.04
IUPAC Name7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2nc(-c4cccs4)no2)n1-c1ccc(F)cc1)OCO3
InChIInChI=1S/C22H13FN4O4S2/c23-12-3-5-13(6-4-12)27-21(28)14-8-16-17(30-11-29-16)9-15(14)24-22(27)33-10-19-25-20(26-31-19)18-2-1-7-32-18/h1-9H,10-11H2
InChIKeyMKQNQNFTKJRVAG-UHFFFAOYSA-N
XLogP4.66
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

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Related Compounds

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 27373170
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498668
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386643
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498678
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386634
7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829451
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
6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498680

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 50829444) is 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=c1c2cc3c(cc2nc(SCc2nc(-c4cccs4)no2)n1-c1ccc(F)cc1)OCO3.
What is the InChIKey of 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is MKQNQNFTKJRVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O4S2/c23-12-3-5-13(6-4-12)27-21(28)14-8-16-17(30-11-29-16)9-15(14)24-22(27)33-10-19-25-20(26-31-19)18-2-1-7-32-18/h1-9H,10-11H2.
What are the key properties of 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 480.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 50829444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).