3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C24H23N5O6S — CID 23991633

About 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23991633) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23991633
• Molecular Formula: C24H23N5O6S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c([N+](=O)[O-])c1)c1cccnc1
• InChI: InChI=1S/C24H23N5O6S/c30-22(31)14-18(17-3-1-7-25-15-17)26-23(32)16-5-6-19(20(13-16)29(34)35)27-8-10-28(11-9-27)24(33)21-4-2-12-36-21/h1-7,12-13,15,18H,8-11,14H2,(H,26,32)(H,30,31)
• InChIKey: NLZZFCWTLGZZDM-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 145.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.96
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23991633) is 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c([N+](=O)[O-])c1)c1cccnc1.

What is the InChIKey of 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is NLZZFCWTLGZZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S/c30-22(31)14-18(17-3-1-7-25-15-17)26-23(32)16-5-6-19(20(13-16)29(34)35)27-8-10-28(11-9-27)24(33)21-4-2-12-36-21/h1-7,12-13,15,18H,8-11,14H2,(H,26,32)(H,30,31).

What are the key properties of 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 509.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23991633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).