5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H10N4O2S — CID 135435509

IUPAC5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIInChI=1S/C12H10N4O2S/c1-18-8-4-2-7(3-5-8)16-11(17)9-6-13-15-10(9)14-12(16)19/h2-6H,1H3,(H2,13,14,15,19)
InChIKeyGAPUSCMJOWRXQN-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.78
Rot. Bonds2

About 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135435509) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135435509
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIInChI=1S/C12H10N4O2S/c1-18-8-4-2-7(3-5-8)16-11(17)9-6-13-15-10(9)14-12(16)19/h2-6H,1H3,(H2,13,14,15,19)
InChIKeyGAPUSCMJOWRXQN-UHFFFAOYSA-N
XLogP1.78
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135435509) is 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GAPUSCMJOWRXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-18-8-4-2-7(3-5-8)16-11(17)9-6-13-15-10(9)14-12(16)19/h2-6H,1H3,(H2,13,14,15,19).
What are the key properties of 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 274.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135435509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).