[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol

C40H48N4O5S2 — CID 144798807

About [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol

[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol (PubChem CID 144798807) has the molecular formula C40H48N4O5S2 and a molecular weight of 728.98 g/mol. Its IUPAC name is [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol.

Molecular Properties

• Compound Name: [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol
• PubChem CID: 144798807
• Molecular Formula: C40H48N4O5S2
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.31
• IUPAC Name: [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(C)=O.CS
• InChI: InChI=1S/C39H44N4O5S.CH4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39(45)48-37-29-26-34(31-36(37)32(2)44)42-41-33-24-27-35(28-25-33)49(46,47)43-38-22-20-21-30-40-38;1-2/h4-5,7-8,10-11,13-14,16-17,20-22,24-31H,3,6,9,12,15,18-19,23H2,1-2H3,(H,40,43);2H,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,42-41+
• InChIKey: BDMACVUPQOQKOF-UJSUACJLSA-N
• XLogP: 10.87
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol?

The IUPAC name of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol (CID 144798807) is [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol.

What is the SMILES notation for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol?

The canonical SMILES for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(C)=O.CS.

What is the InChIKey of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol?

The InChIKey is BDMACVUPQOQKOF-UJSUACJLSA-N. The full InChI is InChI=1S/C39H44N4O5S.CH4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39(45)48-37-29-26-34(31-36(37)32(2)44)42-41-33-24-27-35(28-25-33)49(46,47)43-38-22-20-21-30-40-38;1-2/h4-5,7-8,10-11,13-14,16-17,20-22,24-31H,3,6,9,12,15,18-19,23H2,1-2H3,(H,40,43);2H,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,42-41+;.

What are the key properties of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol?

[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol has a molecular weight of 728.98 g/mol, XLogP of 10.87, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol is sourced from PubChem (CID 144798807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).