6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H16N4O3S — CID 1284154

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-19-15-11-21-23-18(15)22-20(24(19)14-4-2-1-3-5-14)28-12-13-6-7-16-17(10-13)27-9-8-26-16/h1-7,10-11H,8-9,12H2,(H,21,23)
InChIKeyDFRAZZGRPGTKQR-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.17
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 1284154) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID1284154
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-19-15-11-21-23-18(15)22-20(24(19)14-4-2-1-3-5-14)28-12-13-6-7-16-17(10-13)27-9-8-26-16/h1-7,10-11H,8-9,12H2,(H,21,23)
InChIKeyDFRAZZGRPGTKQR-UHFFFAOYSA-N
XLogP3.17
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 1284154) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DFRAZZGRPGTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-19-15-11-21-23-18(15)22-20(24(19)14-4-2-1-3-5-14)28-12-13-6-7-16-17(10-13)27-9-8-26-16/h1-7,10-11H,8-9,12H2,(H,21,23).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 392.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 1284154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).