[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate

C28H32N4O4S2 — CID 126500145

About [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate

[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 126500145) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 126500145
• Molecular Formula: C28H32N4O4S2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.19
• IUPAC Name: [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(OC(=O)C(O)(C1=CCCS1)c1cccs1)C2
• InChI: InChI=1S/C28H32N4O4S2/c33-19-20-6-7-23-22(16-20)29-30-32(23)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25/h1,4-7,14,16,19,21,35H,2-3,8-13,15,17-18H2
• InChIKey: BSBUZJRRHAFERX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.39
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 [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 126500145) is [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate is O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(OC(=O)C(O)(C1=CCCS1)c1cccs1)C2.

What is the InChIKey of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is BSBUZJRRHAFERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c33-19-20-6-7-23-22(16-20)29-30-32(23)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25/h1,4-7,14,16,19,21,35H,2-3,8-13,15,17-18H2.

What are the key properties of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate?

[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 552.72 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-(2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 126500145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).