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'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-5-methylpyrazol-4-amine
CID 82466679
1-methyl-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135436410
1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816869
1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide
CID 82527837
7-(2-hydroxy-4-methoxyphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 146048988
1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 29071766
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
5-(2-methoxy-5-methylphenyl)-1H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392987
2-(2,5-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 11778852

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).