N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C29H22N4O6S — CID 91635167

About N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 91635167) has the molecular formula C29H22N4O6S and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 91635167
• Molecular Formula: C29H22N4O6S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C29H22N4O6S/c1-18-7-11-20(12-8-18)30-25-26(29(36)32(28(25)35)17-23-5-3-15-39-23)40-24-6-2-4-21(16-24)31-27(34)19-9-13-22(14-10-19)33(37)38/h2-16,30H,17H2,1H3,(H,31,34)
• InChIKey: DWURFMFJYCMTMX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 134.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 91635167) is N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1.

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

The InChIKey is DWURFMFJYCMTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O6S/c1-18-7-11-20(12-8-18)30-25-26(29(36)32(28(25)35)17-23-5-3-15-39-23)40-24-6-2-4-21(16-24)31-27(34)19-9-13-22(14-10-19)33(37)38/h2-16,30H,17H2,1H3,(H,31,34).

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

N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 554.58 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 91635167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).