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

C19H13F3N4O2S2 — CID 27375034

IUPAC3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CC1
InChIInChI=1S/C19H13F3N4O2S2/c20-19(21,22)11-3-1-10(2-4-11)16-24-14(28-25-16)9-30-18-23-13-7-8-29-15(13)17(27)26(18)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyFBBLJNOECUPWOO-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.15
Rot. Bonds5

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

3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27375034) has the molecular formula C19H13F3N4O2S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27375034
Molecular FormulaC19H13F3N4O2S2
Molecular Weight450.47 g/mol
Exact Mass450.04
IUPAC Name3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CC1
InChIInChI=1S/C19H13F3N4O2S2/c20-19(21,22)11-3-1-10(2-4-11)16-24-14(28-25-16)9-30-18-23-13-7-8-29-15(13)17(27)26(18)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyFBBLJNOECUPWOO-UHFFFAOYSA-N
XLogP5.15
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27375034) is 3-cyclopropyl-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-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FBBLJNOECUPWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S2/c20-19(21,22)11-3-1-10(2-4-11)16-24-14(28-25-16)9-30-18-23-13-7-8-29-15(13)17(27)26(18)12-5-6-12/h1-4,7-8,12H,5-6,9H2.
What are the key properties of 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).