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

C21H15F3N4O4S — CID 46386643

IUPAC7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C21H15F3N4O4S/c1-2-28-19(29)13-7-15-16(31-10-30-15)8-14(13)25-20(28)33-9-17-26-18(27-32-17)11-3-5-12(6-4-11)21(22,23)24/h3-8H,2,9-10H2,1H3
InChIKeyMYFSENGPXLGXBZ-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.51
Rot. Bonds5

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

7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 46386643) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID46386643
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C21H15F3N4O4S/c1-2-28-19(29)13-7-15-16(31-10-30-15)8-14(13)25-20(28)33-9-17-26-18(27-32-17)11-3-5-12(6-4-11)21(22,23)24/h3-8H,2,9-10H2,1H3
InChIKeyMYFSENGPXLGXBZ-UHFFFAOYSA-N
XLogP4.51
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 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) is 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is MYFSENGPXLGXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c1-2-28-19(29)13-7-15-16(31-10-30-15)8-14(13)25-20(28)33-9-17-26-18(27-32-17)11-3-5-12(6-4-11)21(22,23)24/h3-8H,2,9-10H2,1H3.
What are the key properties of 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 476.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 46386643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).