4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C29H22FN3O5S — CID 83275251

About 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83275251) has the molecular formula C29H22FN3O5S and a molecular weight of 543.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83275251
• Molecular Formula: C29H22FN3O5S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.13
• IUPAC Name: 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C29H22FN3O5S/c1-37-22-13-11-20(12-14-22)31-25-26(29(36)33(28(25)35)17-23-5-3-15-38-23)39-24-6-2-4-21(16-24)32-27(34)18-7-9-19(30)10-8-18/h2-16,31H,17H2,1H3,(H,32,34)
• InChIKey: PUEVXHPTBLKRFX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83275251) is 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is PUEVXHPTBLKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O5S/c1-37-22-13-11-20(12-14-22)31-25-26(29(36)33(28(25)35)17-23-5-3-15-38-23)39-24-6-2-4-21(16-24)32-27(34)18-7-9-19(30)10-8-18/h2-16,31H,17H2,1H3,(H,32,34).

What are the key properties of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 543.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83275251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).