2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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

C54H60N2O4S4 — CID 129043549

IUPAC2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
InChIInChI=1S/C54H60N2O4S4/c1-3-41-19-21-42(22-20-41)39-61-53(47-17-11-15-33-55-47)45-27-31-51(37-45,63-53)29-13-9-7-5-6-8-10-14-30-52-32-28-46(38-52)54(64-52,48-18-12-16-34-56-48)62-40-43-23-25-44(26-24-43)50(58)60-36-35-59-49(57)4-2/h3-4,11-12,15-28,31-34,45-46H,1-2,5-10,13-14,29-30,35-40H2
InChIKeyWSXJZKYVICQYDC-UHFFFAOYSA-N
MW929.35 g/mol
LogP13.90
Rot. Bonds25

About 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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-ethenylphenyl)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 129043549) has the molecular formula C54H60N2O4S4 and a molecular weight of 929.35 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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-ethenylphenyl)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 CID129043549
Molecular FormulaC54H60N2O4S4
Molecular Weight929.35 g/mol
Exact Mass928.34
IUPAC Name2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
InChIInChI=1S/C54H60N2O4S4/c1-3-41-19-21-42(22-20-41)39-61-53(47-17-11-15-33-55-47)45-27-31-51(37-45,63-53)29-13-9-7-5-6-8-10-14-30-52-32-28-46(38-52)54(64-52,48-18-12-16-34-56-48)62-40-43-23-25-44(26-24-43)50(58)60-36-35-59-49(57)4-2/h3-4,11-12,15-28,31-34,45-46H,1-2,5-10,13-14,29-30,35-40H2
InChIKeyWSXJZKYVICQYDC-UHFFFAOYSA-N
XLogP13.90
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.35
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-ethenylphenyl)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-ethenylphenyl)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-ethenylphenyl)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 129043549) is 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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-ethenylphenyl)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-ethenylphenyl)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=C)cc4)(c4ccccn4)S5)C=CC2C3)cc1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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 WSXJZKYVICQYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N2O4S4/c1-3-41-19-21-42(22-20-41)39-61-53(47-17-11-15-33-55-47)45-27-31-51(37-45,63-53)29-13-9-7-5-6-8-10-14-30-52-32-28-46(38-52)54(64-52,48-18-12-16-34-56-48)62-40-43-23-25-44(26-24-43)50(58)60-36-35-59-49(57)4-2/h3-4,11-12,15-28,31-34,45-46H,1-2,5-10,13-14,29-30,35-40H2.
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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-ethenylphenyl)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 929.35 g/mol, XLogP of 13.90, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[[1-[10-[3-[(4-ethenylphenyl)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 129043549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).