2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate

C61H68FN3O6S — CID 153465497

About 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate

2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 153465497) has the molecular formula C61H68FN3O6S and a molecular weight of 990.29 g/mol. Its IUPAC name is 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 153465497
• Molecular Formula: C61H68FN3O6S
• Molecular Weight: 990.29 g/mol
• Exact Mass: 989.48
• IUPAC Name: 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCOc1ccc2cc(C#Cc3ccc(OCC4CCC(C5CCC(CCCCC6(CC)COC6)CC5)CC4)cc3/C=N/N=C/c3ccc4c(c3)sc3cccnc34)ccc2c1F
• InChI: InChI=1S/C61H68FN3O6S/c1-4-61(40-68-41-61)28-6-5-8-43-10-17-47(18-11-43)48-20-13-45(14-21-48)39-71-52-24-22-49(51(36-52)38-65-64-37-46-16-26-54-57(35-46)72-56-9-7-29-63-59(54)56)19-12-44-15-25-53-50(34-44)23-27-55(58(53)62)69-32-30-67-31-33-70-60(66)42(2)3/h7,9,15-16,22-27,29,34-38,43,45,47-48H,2,4-6,8,10-11,13-14,17-18,20-21,28,30-33,39-41H2,1,3H3/b64-37+,65-38+
• InChIKey: NFAZVEREDKXVPZ-SDTRZHEWSA-N
• XLogP: 14.09
• TPSA: 100.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.29
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate (CID 153465497) is 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOc1ccc2cc(C#Cc3ccc(OCC4CCC(C5CCC(CCCCC6(CC)COC6)CC5)CC4)cc3/C=N/N=C/c3ccc4c(c3)sc3cccnc34)ccc2c1F.

What is the InChIKey of 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is NFAZVEREDKXVPZ-SDTRZHEWSA-N. The full InChI is InChI=1S/C61H68FN3O6S/c1-4-61(40-68-41-61)28-6-5-8-43-10-17-47(18-11-43)48-20-13-45(14-21-48)39-71-52-24-22-49(51(36-52)38-65-64-37-46-16-26-54-57(35-46)72-56-9-7-29-63-59(54)56)19-12-44-15-25-53-50(34-44)23-27-55(58(53)62)69-32-30-67-31-33-70-60(66)42(2)3/h7,9,15-16,22-27,29,34-38,43,45,47-48H,2,4-6,8,10-11,13-14,17-18,20-21,28,30-33,39-41H2,1,3H3/b64-37+,65-38+.

What are the key properties of 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 990.29 g/mol, XLogP of 14.09, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 153465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).