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

C23H16N4O4S2 — CID 27373423

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1Cc1ccccc1
InChIInChI=1S/C23H16N4O4S2/c28-22-20-16(8-9-32-20)24-23(27(22)11-14-4-2-1-3-5-14)33-12-19-25-21(26-31-19)15-6-7-17-18(10-15)30-13-29-17/h1-10H,11-13H2
InChIKeyONBPJEAGELBJAN-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.58
Rot. Bonds6

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373423) has the molecular formula C23H16N4O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373423
Molecular FormulaC23H16N4O4S2
Molecular Weight476.54 g/mol
Exact Mass476.06
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1Cc1ccccc1
InChIInChI=1S/C23H16N4O4S2/c28-22-20-16(8-9-32-20)24-23(27(22)11-14-4-2-1-3-5-14)33-12-19-25-21(26-31-19)15-6-7-17-18(10-15)30-13-29-17/h1-10H,11-13H2
InChIKeyONBPJEAGELBJAN-UHFFFAOYSA-N
XLogP4.58
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-benzylthieno[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-benzylthieno[3,2-d]pyrimidin-4-one (CID 27373423) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[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-benzylthieno[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-benzylthieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1Cc1ccccc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ONBPJEAGELBJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S2/c28-22-20-16(8-9-32-20)24-23(27(22)11-14-4-2-1-3-5-14)33-12-19-25-21(26-31-19)15-6-7-17-18(10-15)30-13-29-17/h1-10H,11-13H2.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-benzylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 476.54 g/mol, XLogP of 4.58, 6 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-benzylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).