N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

C22H16BrN3O5S — CID 23774484

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 23774484) has the molecular formula C22H16BrN3O5S and a molecular weight of 514.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 23774484
• Molecular Formula: C22H16BrN3O5S
• Molecular Weight: 514.36 g/mol
• Exact Mass: 513.00
• IUPAC Name: N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
• SMILES: O=C1CC(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C22H16BrN3O5S/c23-15-6-8-16(9-7-15)25-20(27)12-19(22(25)29)24(13-18-5-2-10-32-18)21(28)14-3-1-4-17(11-14)26(30)31/h1-11,19H,12-13H2
• InChIKey: SQKBRLCJEOWYNE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 23774484) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C1CC(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is SQKBRLCJEOWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O5S/c23-15-6-8-16(9-7-15)25-20(27)12-19(22(25)29)24(13-18-5-2-10-32-18)21(28)14-3-1-4-17(11-14)26(30)31/h1-11,19H,12-13H2.

What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 514.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 23774484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).