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

C22H13FN4O4S2 — CID 27373276

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H13FN4O4S2/c23-13-2-4-14(5-3-13)27-21(28)19-15(7-8-32-19)24-22(27)33-10-18-25-20(26-31-18)12-1-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2
InChIKeyDHCXVSYIIWQKJH-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.66
Rot. Bonds5

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373276) has the molecular formula C22H13FN4O4S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373276
Molecular FormulaC22H13FN4O4S2
Molecular Weight480.50 g/mol
Exact Mass480.04
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H13FN4O4S2/c23-13-2-4-14(5-3-13)27-21(28)19-15(7-8-32-19)24-22(27)33-10-18-25-20(26-31-18)12-1-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2
InChIKeyDHCXVSYIIWQKJH-UHFFFAOYSA-N
XLogP4.66
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373276) is 2-[[3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DHCXVSYIIWQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O4S2/c23-13-2-4-14(5-3-13)27-21(28)19-15(7-8-32-19)24-22(27)33-10-18-25-20(26-31-18)12-1-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 480.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).