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

C16H9F3N4O2S2 — CID 135908910

IUPAC2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc12
InChIInChI=1S/C16H9F3N4O2S2/c17-16(18,19)9-3-1-2-8(6-9)13-21-11(25-23-13)7-27-15-20-10-4-5-26-12(10)14(24)22-15/h1-6H,7H2,(H,20,22,24)
InChIKeyMCXZZCJANAOPFJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.35
Rot. Bonds4

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

2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135908910) has the molecular formula C16H9F3N4O2S2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135908910
Molecular FormulaC16H9F3N4O2S2
Molecular Weight410.40 g/mol
Exact Mass410.01
IUPAC Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc12
InChIInChI=1S/C16H9F3N4O2S2/c17-16(18,19)9-3-1-2-8(6-9)13-21-11(25-23-13)7-27-15-20-10-4-5-26-12(10)14(24)22-15/h1-6H,7H2,(H,20,22,24)
InChIKeyMCXZZCJANAOPFJ-UHFFFAOYSA-N
XLogP4.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135908910) is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc12.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MCXZZCJANAOPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2S2/c17-16(18,19)9-3-1-2-8(6-9)13-21-11(25-23-13)7-27-15-20-10-4-5-26-12(10)14(24)22-15/h1-6H,7H2,(H,20,22,24).
What are the key properties of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 410.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135908910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).