3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C21H19F3N4O2S2 — CID 27373606

IUPAC3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H19F3N4O2S2/c1-12(2)6-8-28-19(29)17-15(7-9-31-17)25-20(28)32-11-16-26-18(27-30-16)13-4-3-5-14(10-13)21(22,23)24/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyGTQWHVQJTZBPTF-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.87
Rot. Bonds7

About 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373606) has the molecular formula C21H19F3N4O2S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373606
Molecular FormulaC21H19F3N4O2S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC Name3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H19F3N4O2S2/c1-12(2)6-8-28-19(29)17-15(7-9-31-17)25-20(28)32-11-16-26-18(27-30-16)13-4-3-5-14(10-13)21(22,23)24/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyGTQWHVQJTZBPTF-UHFFFAOYSA-N
XLogP5.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373606) is 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CC(C)CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GTQWHVQJTZBPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S2/c1-12(2)6-8-28-19(29)17-15(7-9-31-17)25-20(28)32-11-16-26-18(27-30-16)13-4-3-5-14(10-13)21(22,23)24/h3-5,7,9-10,12H,6,8,11H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 480.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).