N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C28H25N3O5S — CID 22424007

IUPACN-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-34-19-15-13-18(14-16-19)31-27(33)26-25(20-9-5-7-11-22(20)36-26)30-28(31)37-17-24(32)29-21-10-6-8-12-23(21)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyHVULFTHYYYTAJE-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.66
Rot. Bonds9

About N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 22424007) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID22424007
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC NameN-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-34-19-15-13-18(14-16-19)31-27(33)26-25(20-9-5-7-11-22(20)36-26)30-28(31)37-17-24(32)29-21-10-6-8-12-23(21)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyHVULFTHYYYTAJE-UHFFFAOYSA-N
XLogP5.66
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 18560240
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
N-(2-ethoxyphenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560303
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 15988031
N-benzyl-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882325
N-(2-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 20882268
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151607
N-(2-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151609
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 46857308
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278
2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18559546

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 22424007) is N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is HVULFTHYYYTAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-3-34-19-15-13-18(14-16-19)31-27(33)26-25(20-9-5-7-11-22(20)36-26)30-28(31)37-17-24(32)29-21-10-6-8-12-23(21)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32).
What are the key properties of N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 515.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 22424007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).