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

C21H12ClFN4O2S2 — CID 27373272

IUPAC2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H12ClFN4O2S2/c22-15-4-2-1-3-14(15)19-25-17(29-26-19)11-31-21-24-16-9-10-30-18(16)20(28)27(21)13-7-5-12(23)6-8-13/h1-10H,11H2
InChIKeyKLZYGRVXOCRYIV-UHFFFAOYSA-N
MW470.94 g/mol
LogP5.58
Rot. Bonds5

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

2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373272) has the molecular formula C21H12ClFN4O2S2 and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373272
Molecular FormulaC21H12ClFN4O2S2
Molecular Weight470.94 g/mol
Exact Mass470.01
IUPAC Name2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H12ClFN4O2S2/c22-15-4-2-1-3-14(15)19-25-17(29-26-19)11-31-21-24-16-9-10-30-18(16)20(28)27(21)13-7-5-12(23)6-8-13/h1-10H,11H2
InChIKeyKLZYGRVXOCRYIV-UHFFFAOYSA-N
XLogP5.58
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373272) is 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KLZYGRVXOCRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O2S2/c22-15-4-2-1-3-14(15)19-25-17(29-26-19)11-31-21-24-16-9-10-30-18(16)20(28)27(21)13-7-5-12(23)6-8-13/h1-10H,11H2.
What are the key properties of 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 470.94 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).