2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C26H19N3O5S — CID 18578976

IUPAC2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C26H19N3O5S/c30-22(27-17-6-2-1-3-7-17)14-35-26-28-23-18-8-4-5-9-19(18)34-24(23)25(31)29(26)13-16-10-11-20-21(12-16)33-15-32-20/h1-12H,13-15H2,(H,27,30)
InChIKeyPEQULHPJIRPXPT-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.65
Rot. Bonds6

About 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 18578976) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID18578976
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C26H19N3O5S/c30-22(27-17-6-2-1-3-7-17)14-35-26-28-23-18-8-4-5-9-19(18)34-24(23)25(31)29(26)13-16-10-11-20-21(12-16)33-15-32-20/h1-12H,13-15H2,(H,27,30)
InChIKeyPEQULHPJIRPXPT-UHFFFAOYSA-N
XLogP4.65
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928924
N-(1,3-benzodioxol-5-yl)-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197397
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590945
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882
N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882356
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 18578976) is 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PEQULHPJIRPXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c30-22(27-17-6-2-1-3-7-17)14-35-26-28-23-18-8-4-5-9-19(18)34-24(23)25(31)29(26)13-16-10-11-20-21(12-16)33-15-32-20/h1-12H,13-15H2,(H,27,30).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 485.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 18578976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).