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

C20H19FN4O2S2 — CID 27373605

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C20H19FN4O2S2/c1-12(2)7-9-25-19(26)17-15(8-10-28-17)22-20(25)29-11-16-23-18(24-27-16)13-3-5-14(21)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeySTOICPPAECIHML-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.99
Rot. Bonds7

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373605) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373605
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C20H19FN4O2S2/c1-12(2)7-9-25-19(26)17-15(8-10-28-17)22-20(25)29-11-16-23-18(24-27-16)13-3-5-14(21)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeySTOICPPAECIHML-UHFFFAOYSA-N
XLogP4.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (CID 27373605) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)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-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is CC(C)CCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is STOICPPAECIHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c1-12(2)7-9-25-19(26)17-15(8-10-28-17)22-20(25)29-11-16-23-18(24-27-16)13-3-5-14(21)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).