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

C28H25N3O5S — CID 16801084

IUPACN-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-34-20-13-9-18(10-14-20)29-24(32)17-37-28-30-25-22-7-5-6-8-23(22)36-26(25)27(33)31(28)19-11-15-21(16-12-19)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyVMZFPTAWQYHLDM-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.66
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 16801084) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID16801084
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC NameN-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-34-20-13-9-18(10-14-20)29-24(32)17-37-28-30-25-22-7-5-6-8-23(22)36-26(25)27(33)31(28)19-11-15-21(16-12-19)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32)
InChIKeyVMZFPTAWQYHLDM-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-(4-ethylphenyl)acetamide
CID 15988031
N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 22424007
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 18560240
N-benzyl-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882325
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
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
N-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
N-(2-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151609

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 16801084) is N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is VMZFPTAWQYHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-3-34-20-13-9-18(10-14-20)29-24(32)17-37-28-30-25-22-7-5-6-8-23(22)36-26(25)27(33)31(28)19-11-15-21(16-12-19)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,29,32).
What are the key properties of N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-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-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16801084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).