S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate

C24H37NO2S — CID 71528458

About S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate

S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate (PubChem CID 71528458) has the molecular formula C24H37NO2S and a molecular weight of 403.63 g/mol. Its IUPAC name is S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
• PubChem CID: 71528458
• Molecular Formula: C24H37NO2S
• Molecular Weight: 403.63 g/mol
• Exact Mass: 403.25
• IUPAC Name: S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)NCCSC(C)=O
• InChI: InChI=1S/C24H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25-21-22-28-23(2)26/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3,(H,25,27)/b5-4-,8-7-,11-10-,14-13-,17-16+
• InChIKey: XZMAUGFTVCRIER-DHBIHFIGSA-N
• XLogP: 6.30
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate?

The IUPAC name of S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate (CID 71528458) is S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate?

The canonical SMILES for S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)NCCSC(C)=O.

What is the InChIKey of S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate?

The InChIKey is XZMAUGFTVCRIER-DHBIHFIGSA-N. The full InChI is InChI=1S/C24H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25-21-22-28-23(2)26/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3,(H,25,27)/b5-4-,8-7-,11-10-,14-13-,17-16+.

What are the key properties of S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate?

S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate has a molecular weight of 403.63 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 71528458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).