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

C25H18FN3O3S — CID 18559546

IUPAC2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O3S/c1-15-6-10-17(11-7-15)27-21(30)14-33-25-28-22-19-4-2-3-5-20(19)32-23(22)24(31)29(25)18-12-8-16(26)9-13-18/h2-13H,14H2,1H3,(H,27,30)
InChIKeyUUTPDGLTBLNHFO-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.31
Rot. Bonds5

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

2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 18559546) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID18559546
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O3S/c1-15-6-10-17(11-7-15)27-21(30)14-33-25-28-22-19-4-2-3-5-20(19)32-23(22)24(31)29(25)18-12-8-16(26)9-13-18/h2-13H,14H2,1H3,(H,27,30)
InChIKeyUUTPDGLTBLNHFO-UHFFFAOYSA-N
XLogP5.31
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278
N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151592
N-(4-fluorophenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560293
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151607
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
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
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555
N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
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-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 15988031

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 18559546) is 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is UUTPDGLTBLNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c1-15-6-10-17(11-7-15)27-21(30)14-33-25-28-22-19-4-2-3-5-20(19)32-23(22)24(31)29(25)18-12-8-16(26)9-13-18/h2-13H,14H2,1H3,(H,27,30).
What are the key properties of 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 18559546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).