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

C23H17FN4O3S2 — CID 27373440

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H17FN4O3S2/c1-30-17-8-2-14(3-9-17)12-28-22(29)20-18(10-11-32-20)25-23(28)33-13-19-26-21(27-31-19)15-4-6-16(24)7-5-15/h2-11H,12-13H2,1H3
InChIKeyDERSXPUIFXCWJJ-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.00
Rot. Bonds7

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373440) has the molecular formula C23H17FN4O3S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373440
Molecular FormulaC23H17FN4O3S2
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H17FN4O3S2/c1-30-17-8-2-14(3-9-17)12-28-22(29)20-18(10-11-32-20)25-23(28)33-13-19-26-21(27-31-19)15-4-6-16(24)7-5-15/h2-11H,12-13H2,1H3
InChIKeyDERSXPUIFXCWJJ-UHFFFAOYSA-N
XLogP5.00
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 27373440) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is COc1ccc(Cn2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DERSXPUIFXCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2/c1-30-17-8-2-14(3-9-17)12-28-22(29)20-18(10-11-32-20)25-23(28)33-13-19-26-21(27-31-19)15-4-6-16(24)7-5-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 480.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).