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

C24H20N4O4S2 — CID 27373430

IUPAC3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C24H20N4O4S2/c1-30-17-10-16(11-18(12-17)31-2)22-26-20(32-27-22)14-34-24-25-19-8-9-33-21(19)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyCULSVUQNLQLRBY-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.87
Rot. Bonds8

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

3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373430) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373430
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C24H20N4O4S2/c1-30-17-10-16(11-18(12-17)31-2)22-26-20(32-27-22)14-34-24-25-19-8-9-33-21(19)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyCULSVUQNLQLRBY-UHFFFAOYSA-N
XLogP4.87
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373430) is 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1.
What is the InChIKey of 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CULSVUQNLQLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-30-17-10-16(11-18(12-17)31-2)22-26-20(32-27-22)14-34-24-25-19-8-9-33-21(19)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 492.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).