S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate

C28H47N5O4S2 — CID 142349902

About S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate

S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate (PubChem CID 142349902) has the molecular formula C28H47N5O4S2 and a molecular weight of 581.85 g/mol. Its IUPAC name is S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate
• PubChem CID: 142349902
• Molecular Formula: C28H47N5O4S2
• Molecular Weight: 581.85 g/mol
• Exact Mass: 581.31
• IUPAC Name: S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCC(C)NC(CC)C2=NC(C)(CS2)C(=O)NCC(=O)N1
• InChI: InChI=1S/C28H47N5O4S2/c1-5-7-8-9-10-14-25(36)38-15-12-11-13-21-16-23(34)29-17-20(3)31-22(6-2)26-33-28(4,19-39-26)27(37)30-18-24(35)32-21/h11,13,20-22,31H,5-10,12,14-19H2,1-4H3,(H,29,34)(H,30,37)(H,32,35)/b13-11+
• InChIKey: SXIPCSOERJZZHD-ACCUITESSA-N
• XLogP: 3.33
• TPSA: 128.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.85
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate?

The IUPAC name of S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate (CID 142349902) is S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate.

What is the SMILES notation for S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate?

The canonical SMILES for S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCC(C)NC(CC)C2=NC(C)(CS2)C(=O)NCC(=O)N1.

What is the InChIKey of S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate?

The InChIKey is SXIPCSOERJZZHD-ACCUITESSA-N. The full InChI is InChI=1S/C28H47N5O4S2/c1-5-7-8-9-10-14-25(36)38-15-12-11-13-21-16-23(34)29-17-20(3)31-22(6-2)26-33-28(4,19-39-26)27(37)30-18-24(35)32-21/h11,13,20-22,31H,5-10,12,14-19H2,1-4H3,(H,29,34)(H,30,37)(H,32,35)/b13-11+.

What are the key properties of S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate?

S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate has a molecular weight of 581.85 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-(14-ethyl-1,12-dimethyl-2,5,9-trioxo-16-thia-3,6,10,13,18-pentazabicyclo[13.2.1]octadec-15(18)-en-7-yl)but-3-enyl] octanethioate is sourced from PubChem (CID 142349902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).