2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine

C25H32FNO2S — CID 155054233

About 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine

2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine (PubChem CID 155054233) has the molecular formula C25H32FNO2S and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine.

Molecular Properties

• Compound Name: 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
• PubChem CID: 155054233
• Molecular Formula: C25H32FNO2S
• Molecular Weight: 429.60 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
• SMILES: Fc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)cc1
• InChI: InChI=1S/C25H32FNO2S/c26-21-7-5-20(6-8-21)24(10-14-29-25(17-24)11-13-28-18-25)9-12-27-15-23-22-4-2-1-3-19(22)16-30-23/h5-8,16,27H,1-4,9-15,17-18H2/t24-,25-/m1/s1
• InChIKey: SOTVKHAAUXESPC-JWQCQUIFSA-N
• XLogP: 5.15
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?

The IUPAC name of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine (CID 155054233) is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine.

What is the SMILES notation for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?

The canonical SMILES for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine is Fc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)cc1.

What is the InChIKey of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?

The InChIKey is SOTVKHAAUXESPC-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H32FNO2S/c26-21-7-5-20(6-8-21)24(10-14-29-25(17-24)11-13-28-18-25)9-12-27-15-23-22-4-2-1-3-19(22)16-30-23/h5-8,16,27H,1-4,9-15,17-18H2/t24-,25-/m1/s1.

What are the key properties of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?

2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine has a molecular weight of 429.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine is sourced from PubChem (CID 155054233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).