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

C28H25N3O4S — CID 18560240

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C28H25N3O4S/c1-3-18-9-5-7-11-22(18)29-24(32)17-36-28-30-25-21-10-6-8-12-23(21)35-26(25)27(33)31(28)19-13-15-20(16-14-19)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyYBNLFAJNOSXVIH-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.82
Rot. Bonds8

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

2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 18560240) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
PubChem CID18560240
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C28H25N3O4S/c1-3-18-9-5-7-11-22(18)29-24(32)17-36-28-30-25-21-10-6-8-12-23(21)35-26(25)27(33)31(28)19-13-15-20(16-14-19)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyYBNLFAJNOSXVIH-UHFFFAOYSA-N
XLogP5.82
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 22424007
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
N-(2-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151609
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-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279
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-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 46857293
N-(2-ethoxyphenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560303
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 18560240) is 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The InChIKey is YBNLFAJNOSXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-18-9-5-7-11-22(18)29-24(32)17-36-28-30-25-21-10-6-8-12-23(21)35-26(25)27(33)31(28)19-13-15-20(16-14-19)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 18560240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).