1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone

C29H30N4O6S — CID 23793320

About 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone

1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 23793320) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
• PubChem CID: 23793320
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)C1c1cccs1
• InChI: InChI=1S/C29H30N4O6S/c1-39-18-23(34)32-26(22-8-5-17-40-22)25(28(35)20-6-3-2-4-7-20)24(19-9-11-21(12-10-19)33(37)38)27(32)29(36)31-15-13-30-14-16-31/h2-12,17,24-27,30H,13-16,18H2,1H3
• InChIKey: XHJTXRBDXUUWGM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone (CID 23793320) is 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)C1c1cccs1.

What is the InChIKey of 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone?

The InChIKey is XHJTXRBDXUUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-39-18-23(34)32-26(22-8-5-17-40-22)25(28(35)20-6-3-2-4-7-20)24(19-9-11-21(12-10-19)33(37)38)27(32)29(36)31-15-13-30-14-16-31/h2-12,17,24-27,30H,13-16,18H2,1H3.

What are the key properties of 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone?

1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 562.65 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 23793320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).