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

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2132733
3-Benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53324358
US20230416268, Example 58
CID 169265286
US20230416268, Example 8
CID 169265091
US20230416268, Example 18
CID 169265099
US20230416268, Example 35
CID 169265116
US20230416268, Example 57
CID 169265138
US20230416268, Example 56
CID 169265142
US20230416268, Example 42
CID 169265148
US20230416268, Example 20
CID 169265154
US20230416268, Example 19
CID 169265164
US20230416268, Example 53
CID 169265174

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).