(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C54H70F4N6O13S — CID 169306959

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 169306959) has the molecular formula C54H70F4N6O13S and a molecular weight of 1119.24 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 169306959
• Molecular Formula: C54H70F4N6O13S
• Molecular Weight: 1119.24 g/mol
• Exact Mass: 1118.47
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCN(CC#CCC/C(=N\CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(C#N)c1)C(=O)C1=Cc2sccc2N=C(N)C1
• InChI: InChI=1S/C54H70F4N6O13S/c1-2-13-64(54(66)42-37-47-46(11-35-78-47)63-48(60)38-42)14-5-3-4-9-49(62-43-8-6-7-41(36-43)40-59)61-12-16-68-18-20-70-22-24-72-26-28-74-30-32-76-34-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-10-50(65)77-53-51(57)44(55)39-45(56)52(53)58/h6-8,11,35-37,39H,2,4,9-10,12-34,38H2,1H3,(H2,60,63)(H,61,62)
• InChIKey: OJVJAVPZWLTZTK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 225.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.24
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 169306959) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CC#CCC/C(=N\CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(C#N)c1)C(=O)C1=Cc2sccc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is OJVJAVPZWLTZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70F4N6O13S/c1-2-13-64(54(66)42-37-47-46(11-35-78-47)63-48(60)38-42)14-5-3-4-9-49(62-43-8-6-7-41(36-43)40-59)61-12-16-68-18-20-70-22-24-72-26-28-74-30-32-76-34-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-10-50(65)77-53-51(57)44(55)39-45(56)52(53)58/h6-8,11,35-37,39H,2,4,9-10,12-34,38H2,1H3,(H2,60,63)(H,61,62).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1119.24 g/mol, XLogP of 6.65, 41 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(5-amino-6H-thieno[3,2-b]azepine-7-carbonyl)-propylamino]-1-(3-cyanoanilino)hex-4-ynylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 169306959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).