[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate

C39H47NO11S7 — CID 160995734

IUPAC[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate
SMILESCCOC(=S)SC(C)(C)C(=O)OCC(COC(=O)C(C)(C)SC(C)=S)(COC(=O)C(C)(C)SC(=S)OCC)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C39H47NO11S7/c1-10-46-34(53)57-37(6,7)32(44)50-21-39(20-49-31(43)36(4,5)56-23(3)52,22-51-33(45)38(8,9)58-35(54)47-11-2)40-29(41)19-48-24-16-17-28-26(18-24)30(42)25-14-12-13-15-27(25)55-28/h12-18H,10-11,19-22H2,1-9H3,(H,40,41)
InChIKeyNYVZRKYSFWRHMW-UHFFFAOYSA-N
MW930.27 g/mol
LogP7.80
Rot. Bonds18

About [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate

[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate (PubChem CID 160995734) has the molecular formula C39H47NO11S7 and a molecular weight of 930.27 g/mol. Its IUPAC name is [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate
PubChem CID160995734
Molecular FormulaC39H47NO11S7
Molecular Weight930.27 g/mol
Exact Mass929.12
IUPAC Name[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate
SMILESCCOC(=S)SC(C)(C)C(=O)OCC(COC(=O)C(C)(C)SC(C)=S)(COC(=O)C(C)(C)SC(=S)OCC)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C39H47NO11S7/c1-10-46-34(53)57-37(6,7)32(44)50-21-39(20-49-31(43)36(4,5)56-23(3)52,22-51-33(45)38(8,9)58-35(54)47-11-2)40-29(41)19-48-24-16-17-28-26(18-24)30(42)25-14-12-13-15-27(25)55-28/h12-18H,10-11,19-22H2,1-9H3,(H,40,41)
InChIKeyNYVZRKYSFWRHMW-UHFFFAOYSA-N
XLogP7.80
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.27
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 137384220
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate?
The IUPAC name of [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate (CID 160995734) is [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate?
The canonical SMILES for [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate is CCOC(=S)SC(C)(C)C(=O)OCC(COC(=O)C(C)(C)SC(C)=S)(COC(=O)C(C)(C)SC(=S)OCC)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate?
The InChIKey is NYVZRKYSFWRHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO11S7/c1-10-46-34(53)57-37(6,7)32(44)50-21-39(20-49-31(43)36(4,5)56-23(3)52,22-51-33(45)38(8,9)58-35(54)47-11-2)40-29(41)19-48-24-16-17-28-26(18-24)30(42)25-14-12-13-15-27(25)55-28/h12-18H,10-11,19-22H2,1-9H3,(H,40,41).
What are the key properties of [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate?
[3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate has a molecular weight of 930.27 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxy-2-[(2-ethoxycarbothioylsulfanyl-2-methylpropanoyl)oxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propyl] 2-ethanethioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 160995734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).