[2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

C33H32N4O4S2 — CID 169287767

About [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

[2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 169287767) has the molecular formula C33H32N4O4S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 169287767
• Molecular Formula: C33H32N4O4S2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.19
• IUPAC Name: [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=Cc1cc2nnn(CCCN3CC4(CC(OC(=O)[C@](O)(c5cccs5)c5cc6ccccc6s5)C4)C3)c2c2c1CCC2
• InChI: InChI=1S/C33H32N4O4S2/c38-18-22-14-26-30(25-8-3-7-24(22)25)37(35-34-26)12-5-11-36-19-32(20-36)16-23(17-32)41-31(39)33(40,28-10-4-13-42-28)29-15-21-6-1-2-9-27(21)43-29/h1-2,4,6,9-10,13-15,18,23,40H,3,5,7-8,11-12,16-17,19-20H2/t33-/m0/s1
• InChIKey: LAYYYLQTKMGFFH-XIFFEERXSA-N
• XLogP: 5.34
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 169287767) is [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is O=Cc1cc2nnn(CCCN3CC4(CC(OC(=O)[C@](O)(c5cccs5)c5cc6ccccc6s5)C4)C3)c2c2c1CCC2.

What is the InChIKey of [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is LAYYYLQTKMGFFH-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32N4O4S2/c38-18-22-14-26-30(25-8-3-7-24(22)25)37(35-34-26)12-5-11-36-19-32(20-36)16-23(17-32)41-31(39)33(40,28-10-4-13-42-28)29-15-21-6-1-2-9-27(21)43-29/h1-2,4,6,9-10,13-15,18,23,40H,3,5,7-8,11-12,16-17,19-20H2/t33-/m0/s1.

What are the key properties of [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

[2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 612.78 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).