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

C12H12N4O2S2 — CID 30591481

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C12H12N4O2S2/c1-3-8-13-9(18-15-8)6-20-12-14-10-7(4-5-19-10)11(17)16(12)2/h4-5H,3,6H2,1-2H3
InChIKeySJSZHYYSTBYSPX-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.23
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 30591481) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID30591481
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C12H12N4O2S2/c1-3-8-13-9(18-15-8)6-20-12-14-10-7(4-5-19-10)11(17)16(12)2/h4-5H,3,6H2,1-2H3
InChIKeySJSZHYYSTBYSPX-UHFFFAOYSA-N
XLogP2.23
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 30591481) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is CCc1noc(CSc2nc3sccc3c(=O)n2C)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SJSZHYYSTBYSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-3-8-13-9(18-15-8)6-20-12-14-10-7(4-5-19-10)11(17)16(12)2/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 308.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30591481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).