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

C13H14N4O2S2 — CID 30600961

IUPAC3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-4-9-14-10(19-16-9)7-21-13-15-11-8(5-6-20-11)12(18)17(13)2/h5-6H,3-4,7H2,1-2H3
InChIKeyORBLIAYVIHBPMY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.62
Rot. Bonds5

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

3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 30600961) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID30600961
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-4-9-14-10(19-16-9)7-21-13-15-11-8(5-6-20-11)12(18)17(13)2/h5-6H,3-4,7H2,1-2H3
InChIKeyORBLIAYVIHBPMY-UHFFFAOYSA-N
XLogP2.62
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.62
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-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 30600961) is 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CCCc1noc(CSc2nc3sccc3c(=O)n2C)n1.
What is the InChIKey of 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ORBLIAYVIHBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-3-4-9-14-10(19-16-9)7-21-13-15-11-8(5-6-20-11)12(18)17(13)2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.42 g/mol, XLogP of 2.62, 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-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30600961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).