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

C14H16N4O2S2 — CID 30600954

IUPAC3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C14H16N4O2S2/c1-8(2)6-10-15-11(20-17-10)7-22-14-16-12-9(4-5-21-12)13(19)18(14)3/h4-5,8H,6-7H2,1-3H3
InChIKeyZYNZNDNWYHRVQN-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.87
Rot. Bonds5

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

3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 30600954) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID30600954
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C14H16N4O2S2/c1-8(2)6-10-15-11(20-17-10)7-22-14-16-12-9(4-5-21-12)13(19)18(14)3/h4-5,8H,6-7H2,1-3H3
InChIKeyZYNZNDNWYHRVQN-UHFFFAOYSA-N
XLogP2.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 30600954) is 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CC(C)Cc1noc(CSc2nc3sccc3c(=O)n2C)n1.
What is the InChIKey of 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZYNZNDNWYHRVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-8(2)6-10-15-11(20-17-10)7-22-14-16-12-9(4-5-21-12)13(19)18(14)3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30600954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).