4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine

C16H16N4S — CID 16729535

IUPAC4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C16H16N4S/c1-2-3-9-20-15-14(10-19-20)16(18-12-17-15)21-11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2
InChIKeyMYIHYOXGSXUDAE-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.69
Rot. Bonds6

About 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine

4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729535) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine
PubChem CID16729535
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C16H16N4S/c1-2-3-9-20-15-14(10-19-20)16(18-12-17-15)21-11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2
InChIKeyMYIHYOXGSXUDAE-UHFFFAOYSA-N
XLogP3.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine (CID 16729535) is 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine is C=CCCn1ncc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine?
The InChIKey is MYIHYOXGSXUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-3-9-20-15-14(10-19-20)16(18-12-17-15)21-11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2.
What are the key properties of 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine?
4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-but-3-enylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).