2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

C58H64N2O8S4 — CID 129043647

IUPAC2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCCCCCCCCCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
InChIInChI=1S/C58H64N2O8S4/c1-3-51(61)65-35-37-67-53(63)45-23-19-43(20-24-45)41-69-57(49-17-11-15-33-59-49)47-27-31-55(39-47,71-57)29-13-9-7-5-6-8-10-14-30-56-32-28-48(40-56)58(72-56,50-18-12-16-34-60-50)70-42-44-21-25-46(26-22-44)54(64)68-38-36-66-52(62)4-2/h3-4,11-12,15-28,31-34,47-48H,1-2,5-10,13-14,29-30,35-42H2
InChIKeyQPERZGBPSLDBRW-UHFFFAOYSA-N
MW1045.42 g/mol
LogP13.15
Rot. Bonds29

About 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (PubChem CID 129043647) has the molecular formula C58H64N2O8S4 and a molecular weight of 1045.42 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
PubChem CID129043647
Molecular FormulaC58H64N2O8S4
Molecular Weight1045.42 g/mol
Exact Mass1044.35
IUPAC Name2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCCCCCCCCCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
InChIInChI=1S/C58H64N2O8S4/c1-3-51(61)65-35-37-67-53(63)45-23-19-43(20-24-45)41-69-57(49-17-11-15-33-59-49)47-27-31-55(39-47,71-57)29-13-9-7-5-6-8-10-14-30-56-32-28-48(40-56)58(72-56,50-18-12-16-34-60-50)70-42-44-21-25-46(26-22-44)54(64)68-38-36-66-52(62)4-2/h3-4,11-12,15-28,31-34,47-48H,1-2,5-10,13-14,29-30,35-42H2
InChIKeyQPERZGBPSLDBRW-UHFFFAOYSA-N
XLogP13.15
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.42
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (CID 129043647) is 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is C=CC(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCCCCCCCCCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?
The InChIKey is QPERZGBPSLDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N2O8S4/c1-3-51(61)65-35-37-67-53(63)45-23-19-43(20-24-45)41-69-57(49-17-11-15-33-59-49)47-27-31-55(39-47,71-57)29-13-9-7-5-6-8-10-14-30-56-32-28-48(40-56)58(72-56,50-18-12-16-34-60-50)70-42-44-21-25-46(26-22-44)54(64)68-38-36-66-52(62)4-2/h3-4,11-12,15-28,31-34,47-48H,1-2,5-10,13-14,29-30,35-42H2.
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?
2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate has a molecular weight of 1045.42 g/mol, XLogP of 13.15, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 129043647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).