6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

C13H14N4OS2 — CID 138523129

IUPAC6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3ccsc3)c2n1
InChIInChI=1S/C13H14N4OS2/c1-8(2)16-12(18)10-6-14-13(19-3)15-11(10)17(16)9-4-5-20-7-9/h4-8H,1-3H3
InChIKeyYXIHPMCPMWBADR-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.95
Rot. Bonds3

About 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523129) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138523129
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3ccsc3)c2n1
InChIInChI=1S/C13H14N4OS2/c1-8(2)16-12(18)10-6-14-13(19-3)15-11(10)17(16)9-4-5-20-7-9/h4-8H,1-3H3
InChIKeyYXIHPMCPMWBADR-UHFFFAOYSA-N
XLogP2.95
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138523129) is 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(C(C)C)n(-c3ccsc3)c2n1.
What is the InChIKey of 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is YXIHPMCPMWBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-8(2)16-12(18)10-6-14-13(19-3)15-11(10)17(16)9-4-5-20-7-9/h4-8H,1-3H3.
What are the key properties of 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 306.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).