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

C17H11F3N4O2S2 — CID 32922821

IUPAC3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C17H11F3N4O2S2/c1-24-15(25)13-11(6-7-27-13)21-16(24)28-8-12-22-14(23-26-12)9-2-4-10(5-3-9)17(18,19)20/h2-7H,8H2,1H3
InChIKeyJJFHCYVIWZKTLA-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.36
Rot. Bonds4

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

3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 32922821) has the molecular formula C17H11F3N4O2S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID32922821
Molecular FormulaC17H11F3N4O2S2
Molecular Weight424.43 g/mol
Exact Mass424.03
IUPAC Name3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C17H11F3N4O2S2/c1-24-15(25)13-11(6-7-27-13)21-16(24)28-8-12-22-14(23-26-12)9-2-4-10(5-3-9)17(18,19)20/h2-7H,8H2,1H3
InChIKeyJJFHCYVIWZKTLA-UHFFFAOYSA-N
XLogP4.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 32922821) is 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JJFHCYVIWZKTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S2/c1-24-15(25)13-11(6-7-27-13)21-16(24)28-8-12-22-14(23-26-12)9-2-4-10(5-3-9)17(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 424.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 32922821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).