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

C21H16N4O4S — CID 984185

IUPAC6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O4S/c26-16(13-6-7-17-18(10-13)29-9-8-28-17)12-30-21-23-19-15(11-22-24-19)20(27)25(21)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,22,24)
InChIKeyQNSTXYBSFMVVNI-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.86
Rot. Bonds5

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

6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 984185) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID984185
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O4S/c26-16(13-6-7-17-18(10-13)29-9-8-28-17)12-30-21-23-19-15(11-22-24-19)20(27)25(21)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,22,24)
InChIKeyQNSTXYBSFMVVNI-UHFFFAOYSA-N
XLogP2.86
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 984185) is 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QNSTXYBSFMVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-16(13-6-7-17-18(10-13)29-9-8-28-17)12-30-21-23-19-15(11-22-24-19)20(27)25(21)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,22,24).
What are the key properties of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 420.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 984185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).