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

C18H15FN4O3S2 — CID 27373608

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C18H15FN4O3S2/c1-25-8-7-23-17(24)15-13(6-9-27-15)20-18(23)28-10-14-21-16(22-26-14)11-2-4-12(19)5-3-11/h2-6,9H,7-8,10H2,1H3
InChIKeyKCSMVZLRHQSVND-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.59
Rot. Bonds7

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373608) has the molecular formula C18H15FN4O3S2 and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373608
Molecular FormulaC18H15FN4O3S2
Molecular Weight418.48 g/mol
Exact Mass418.06
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C18H15FN4O3S2/c1-25-8-7-23-17(24)15-13(6-9-27-15)20-18(23)28-10-14-21-16(22-26-14)11-2-4-12(19)5-3-11/h2-6,9H,7-8,10H2,1H3
InChIKeyKCSMVZLRHQSVND-UHFFFAOYSA-N
XLogP3.59
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.59
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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one (CID 27373608) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one is COCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KCSMVZLRHQSVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S2/c1-25-8-7-23-17(24)15-13(6-9-27-15)20-18(23)28-10-14-21-16(22-26-14)11-2-4-12(19)5-3-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 418.48 g/mol, XLogP of 3.59, 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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).