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

C13H14N4O2S2 — CID 30591478

IUPAC3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C13H14N4O2S2/c1-7(2)10-14-9(19-16-10)6-21-13-15-11-8(4-5-20-11)12(18)17(13)3/h4-5,7H,6H2,1-3H3
InChIKeyIYGNGVJPTOATGJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.79
Rot. Bonds4

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

3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 30591478) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID30591478
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C13H14N4O2S2/c1-7(2)10-14-9(19-16-10)6-21-13-15-11-8(4-5-20-11)12(18)17(13)3/h4-5,7H,6H2,1-3H3
InChIKeyIYGNGVJPTOATGJ-UHFFFAOYSA-N
XLogP2.79
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.79
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-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 30591478) is 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CC(C)c1noc(CSc2nc3sccc3c(=O)n2C)n1.
What is the InChIKey of 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IYGNGVJPTOATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-7(2)10-14-9(19-16-10)6-21-13-15-11-8(4-5-20-11)12(18)17(13)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(3-propan-2-yl-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 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).