2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H16N2O4S — CID 169265248

IUPAC2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ccc4c(c3)OCO4)n1Cc1ccccc1)sc1c(O)cccc12
InChIInChI=1S/C24H16N2O4S/c27-17-8-4-7-16-20-23(31-21(16)17)25-22(15-9-10-18-19(11-15)30-13-29-18)26(24(20)28)12-14-5-2-1-3-6-14/h1-11,27H,12-13H2
InChIKeyKMQXOKBGPPLCOH-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.76
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265248) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265248
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ccc4c(c3)OCO4)n1Cc1ccccc1)sc1c(O)cccc12
InChIInChI=1S/C24H16N2O4S/c27-17-8-4-7-16-20-23(31-21(16)17)25-22(15-9-10-18-19(11-15)30-13-29-18)26(24(20)28)12-14-5-2-1-3-6-14/h1-11,27H,12-13H2
InChIKeyKMQXOKBGPPLCOH-UHFFFAOYSA-N
XLogP4.76
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265248) is 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c(nc(-c3ccc4c(c3)OCO4)n1Cc1ccccc1)sc1c(O)cccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KMQXOKBGPPLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c27-17-8-4-7-16-20-23(31-21(16)17)25-22(15-9-10-18-19(11-15)30-13-29-18)26(24(20)28)12-14-5-2-1-3-6-14/h1-11,27H,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 428.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).