2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate

C58H68N2O8S4 — CID 129043630

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=CC(CCCCCCCCCCC3C=CCC(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S3)S2)cc1
InChIInChI=1S/C58H68N2O8S4/c1-43(2)53(61)65-37-39-67-55(63)47-29-25-45(26-30-47)41-69-57(51-23-13-15-35-59-51)33-17-21-49(71-57)19-11-9-7-5-6-8-10-12-20-50-22-18-34-58(72-50,52-24-14-16-36-60-52)70-42-46-27-31-48(32-28-46)56(64)68-40-38-66-54(62)44(3)4/h13-18,21-32,35-36,49-50H,1,3,5-12,19-20,33-34,37-42H2,2,4H3
InChIKeyHVVZDLRDIDKMIV-UHFFFAOYSA-N
MW1049.46 g/mol
LogP13.93
Rot. Bonds29

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate (PubChem CID 129043630) has the molecular formula C58H68N2O8S4 and a molecular weight of 1049.46 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
PubChem CID129043630
Molecular FormulaC58H68N2O8S4
Molecular Weight1049.46 g/mol
Exact Mass1048.39
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=CC(CCCCCCCCCCC3C=CCC(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S3)S2)cc1
InChIInChI=1S/C58H68N2O8S4/c1-43(2)53(61)65-37-39-67-55(63)47-29-25-45(26-30-47)41-69-57(51-23-13-15-35-59-51)33-17-21-49(71-57)19-11-9-7-5-6-8-10-12-20-50-22-18-34-58(72-50,52-24-14-16-36-60-52)70-42-46-27-31-48(32-28-46)56(64)68-40-38-66-54(62)44(3)4/h13-18,21-32,35-36,49-50H,1,3,5-12,19-20,33-34,37-42H2,2,4H3
InChIKeyHVVZDLRDIDKMIV-UHFFFAOYSA-N
XLogP13.93
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.46
LogP ≤ 513.93
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-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate (CID 129043630) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=CC(CCCCCCCCCCC3C=CCC(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S3)S2)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The InChIKey is HVVZDLRDIDKMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N2O8S4/c1-43(2)53(61)65-37-39-67-55(63)47-29-25-45(26-30-47)41-69-57(51-23-13-15-35-59-51)33-17-21-49(71-57)19-11-9-7-5-6-8-10-12-20-50-22-18-34-58(72-50,52-24-14-16-36-60-52)70-42-46-27-31-48(32-28-46)56(64)68-40-38-66-54(62)44(3)4/h13-18,21-32,35-36,49-50H,1,3,5-12,19-20,33-34,37-42H2,2,4H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate has a molecular weight of 1049.46 g/mol, XLogP of 13.93, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[10-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-2-yl]decyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 129043630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).