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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate

C53H54N2O7S3 — CID 135225280

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]methyl]-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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate (PubChem CID 135225280) has the molecular formula C53H54N2O7S3 and a molecular weight of 927.22 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]methyl]-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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate
• PubChem CID: 135225280
• Molecular Formula: C53H54N2O7S3
• Molecular Weight: 927.22 g/mol
• Exact Mass: 926.31
• 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]methyl]-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(CC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C53H54N2O7S3/c1-36(2)38(5)59-26-27-61-48(57)41-16-12-39(13-17-41)32-63-52(45-10-6-8-24-54-45)35-50(22-20-43(52)30-50)34-51-23-21-44(31-51)53(65-51,46-11-7-9-25-55-46)64-33-40-14-18-42(19-15-40)49(58)62-29-28-60-47(56)37(3)4/h6-25,43-44H,1,3,5,26-35H2,2,4H3
• InChIKey: SDGIVBSQCOPLMI-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 113.91 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.22
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]methyl]-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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate (CID 135225280) 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]methyl]-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]methyl]-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]methyl]-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(CC45C=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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate?

The InChIKey is SDGIVBSQCOPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54N2O7S3/c1-36(2)38(5)59-26-27-61-48(57)41-16-12-39(13-17-41)32-63-52(45-10-6-8-24-54-45)35-50(22-20-43(52)30-50)34-51-23-21-44(31-51)53(65-51,46-11-7-9-25-55-46)64-33-40-14-18-42(19-15-40)49(58)62-29-28-60-47(56)37(3)4/h6-25,43-44H,1,3,5,26-35H2,2,4H3.

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]methyl]-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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate has a molecular weight of 927.22 g/mol, XLogP of 11.35, 21 rotatable bonds, 0 hydrogen bond donors, and 12 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]methyl]-2-pyridin-2-yl-2-bicyclo[2.2.1]hept-5-enyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135225280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).