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

C22H13F3N4O2S2 — CID 27373183

IUPAC3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccccc1
InChIInChI=1S/C22H13F3N4O2S2/c23-22(24,25)14-6-4-5-13(11-14)19-27-17(31-28-19)12-33-21-26-16-9-10-32-18(16)20(30)29(21)15-7-2-1-3-8-15/h1-11H,12H2
InChIKeyBEVXQSZHJFKVSM-UHFFFAOYSA-N
MW486.50 g/mol
LogP5.81
Rot. Bonds5

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

3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373183) has the molecular formula C22H13F3N4O2S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373183
Molecular FormulaC22H13F3N4O2S2
Molecular Weight486.50 g/mol
Exact Mass486.04
IUPAC Name3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccccc1
InChIInChI=1S/C22H13F3N4O2S2/c23-22(24,25)14-6-4-5-13(11-14)19-27-17(31-28-19)12-33-21-26-16-9-10-32-18(16)20(30)29(21)15-7-2-1-3-8-15/h1-11H,12H2
InChIKeyBEVXQSZHJFKVSM-UHFFFAOYSA-N
XLogP5.81
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-3-phenyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}thieno[2,3-d]pyrimidin-4(3H)-one
CID 2200376
5,6-dimethyl-3-phenyl-2-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2231259
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 16234458
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(p-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373203
2-(((3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373272
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-isopentylthieno[3,2-d]pyrimidin-4(3H)-one
CID 27373605
3-(3-methylbutyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373606
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(2-methoxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373608
3-(2-methoxyethyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373609
3-cyclopropyl-2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375034
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(thiophen-2-ylmethyl)quinazolin-4(3H)-one
CID 27567872
3-(4-fluorobenzyl)-2-(((3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)quinazolin-4(3H)-one
CID 27567876

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373183) is 3-phenyl-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-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BEVXQSZHJFKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O2S2/c23-22(24,25)14-6-4-5-13(11-14)19-27-17(31-28-19)12-33-21-26-16-9-10-32-18(16)20(30)29(21)15-7-2-1-3-8-15/h1-11H,12H2.
What are the key properties of 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 486.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).