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

C25H26FN3O4S — CID 18579187

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

N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18579187) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 18579187
• Molecular Formula: C25H26FN3O4S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CC(C)OCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O
• InChI: InChI=1S/C25H26FN3O4S/c1-16(2)32-13-5-12-29-24(31)23-22(19-6-3-4-7-20(19)33-23)28-25(29)34-15-21(30)27-14-17-8-10-18(26)11-9-17/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,27,30)
• InChIKey: PGXOCKZEPZEZBD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18579187) is N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC(C)OCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is PGXOCKZEPZEZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-16(2)32-13-5-12-29-24(31)23-22(19-6-3-4-7-20(19)33-23)28-25(29)34-15-21(30)27-14-17-8-10-18(26)11-9-17/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,27,30).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18579187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).