1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

C13H12N4O3S — CID 136816864

IUPAC1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2ncc3c(=O)[nH]c(=S)[nH]c32)c1
InChIInChI=1S/C13H12N4O3S/c1-19-7-3-4-10(20-2)9(5-7)17-11-8(6-14-17)12(18)16-13(21)15-11/h3-6H,1-2H3,(H2,15,16,18,21)
InChIKeyOUEJBZCYQJVGNW-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.79
Rot. Bonds3

About 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136816864) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136816864
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2ncc3c(=O)[nH]c(=S)[nH]c32)c1
InChIInChI=1S/C13H12N4O3S/c1-19-7-3-4-10(20-2)9(5-7)17-11-8(6-14-17)12(18)16-13(21)15-11/h3-6H,1-2H3,(H2,15,16,18,21)
InChIKeyOUEJBZCYQJVGNW-UHFFFAOYSA-N
XLogP1.79
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136816864) is 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(OC)c(-n2ncc3c(=O)[nH]c(=S)[nH]c32)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OUEJBZCYQJVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-19-7-3-4-10(20-2)9(5-7)17-11-8(6-14-17)12(18)16-13(21)15-11/h3-6H,1-2H3,(H2,15,16,18,21).
What are the key properties of 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 304.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136816864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).