2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate

C52H52N2O8S3 — CID 135227181

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate (PubChem CID 135227181) has the molecular formula C52H52N2O8S3 and a molecular weight of 929.19 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate
• PubChem CID: 135227181
• Molecular Formula: C52H52N2O8S3
• Molecular Weight: 929.19 g/mol
• Exact Mass: 928.29
• IUPAC Name: 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate
• SMILES: C=C(C)C(=C)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC3(OC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C52H52N2O8S3/c1-35(2)37(5)58-26-27-60-47(56)40-16-12-38(13-17-40)32-63-51(44-10-6-8-24-53-44)34-49(22-20-42(51)30-49)62-50-23-21-43(31-50)52(65-50,45-11-7-9-25-54-45)64-33-39-14-18-41(19-15-39)48(57)61-29-28-59-46(55)36(3)4/h6-25,42-43H,1,3,5,26-34H2,2,4H3
• InChIKey: SQKTYKLVBKCCFC-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 123.14 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.19
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate?

The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate (CID 135227181) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate.

What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate?

The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate is C=C(C)C(=C)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC3(OC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1.

What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate?

The InChIKey is SQKTYKLVBKCCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O8S3/c1-35(2)37(5)58-26-27-60-47(56)40-16-12-38(13-17-40)32-63-51(44-10-6-8-24-53-44)34-49(22-20-42(51)30-49)62-50-23-21-43(31-50)52(65-50,45-11-7-9-25-54-45)64-33-39-14-18-41(19-15-39)48(57)61-29-28-59-46(55)36(3)4/h6-25,42-43H,1,3,5,26-34H2,2,4H3.

What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate?

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate has a molecular weight of 929.19 g/mol, XLogP of 10.69, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[[4-[[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]oxy]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135227181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).