2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate

C58H60N2O12S4 — CID 163650175

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=C(COC(=O)/C(C)=C/c3ccc(C4(SCc5ccc(C(=O)OCCOC(=O)C(=C)C)cc5)CC(COC(=O)C(=C)C)=CCS4)nc3)CS2)cc1
InChIInChI=1S/C58H60N2O12S4/c1-38(2)51(61)67-25-27-69-55(65)47-16-11-42(12-17-47)35-74-57(49-10-8-9-24-59-49)23-21-46(37-75-57)34-72-54(64)41(7)30-44-15-20-50(60-32-44)58(31-45(22-29-73-58)33-71-53(63)40(5)6)76-36-43-13-18-48(19-14-43)56(66)70-28-26-68-52(62)39(3)4/h8-22,24,30,32H,1,3,5,23,25-29,31,33-37H2,2,4,6-7H3/b41-30+
InChIKeyILPHVMITUMCNAS-AETRBLLXSA-N
MW1105.39 g/mol
LogP11.09
Rot. Bonds25

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate (PubChem CID 163650175) has the molecular formula C58H60N2O12S4 and a molecular weight of 1105.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
PubChem CID163650175
Molecular FormulaC58H60N2O12S4
Molecular Weight1105.39 g/mol
Exact Mass1104.30
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=C(COC(=O)/C(C)=C/c3ccc(C4(SCc5ccc(C(=O)OCCOC(=O)C(=C)C)cc5)CC(COC(=O)C(=C)C)=CCS4)nc3)CS2)cc1
InChIInChI=1S/C58H60N2O12S4/c1-38(2)51(61)67-25-27-69-55(65)47-16-11-42(12-17-47)35-74-57(49-10-8-9-24-59-49)23-21-46(37-75-57)34-72-54(64)41(7)30-44-15-20-50(60-32-44)58(31-45(22-29-73-58)33-71-53(63)40(5)6)76-36-43-13-18-48(19-14-43)56(66)70-28-26-68-52(62)39(3)4/h8-22,24,30,32H,1,3,5,23,25-29,31,33-37H2,2,4,6-7H3/b41-30+
InChIKeyILPHVMITUMCNAS-AETRBLLXSA-N
XLogP11.09
TPSA183.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.39
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate (CID 163650175) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)CC=C(COC(=O)/C(C)=C/c3ccc(C4(SCc5ccc(C(=O)OCCOC(=O)C(=C)C)cc5)CC(COC(=O)C(=C)C)=CCS4)nc3)CS2)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
The InChIKey is ILPHVMITUMCNAS-AETRBLLXSA-N. The full InChI is InChI=1S/C58H60N2O12S4/c1-38(2)51(61)67-25-27-69-55(65)47-16-11-42(12-17-47)35-74-57(49-10-8-9-24-59-49)23-21-46(37-75-57)34-72-54(64)41(7)30-44-15-20-50(60-32-44)58(31-45(22-29-73-58)33-71-53(63)40(5)6)76-36-43-13-18-48(19-14-43)56(66)70-28-26-68-52(62)39(3)4/h8-22,24,30,32H,1,3,5,23,25-29,31,33-37H2,2,4,6-7H3/b41-30+.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate has a molecular weight of 1105.39 g/mol, XLogP of 11.09, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-[[(E)-2-methyl-3-[6-[6-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-4-(2-methylprop-2-enoyloxymethyl)-2,5-dihydrothiopyran-6-yl]-3-pyridinyl]prop-2-enoyl]oxymethyl]-6-pyridin-2-yl-2,5-dihydrothiopyran-6-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 163650175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).