S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate

C17H32N2O8S — CID 134395772

IUPACS-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate
SMILESCOCC(=O)NCCOCCOCCOCCOCCNC(=O)CSC(C)=O
InChIInChI=1S/C17H32N2O8S/c1-15(20)28-14-17(22)19-4-6-25-8-10-27-12-11-26-9-7-24-5-3-18-16(21)13-23-2/h3-14H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMVDBPCJMPFURQQ-UHFFFAOYSA-N
MW424.52 g/mol
LogP-0.79
Rot. Bonds19

About S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate

S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate (PubChem CID 134395772) has the molecular formula C17H32N2O8S and a molecular weight of 424.52 g/mol. Its IUPAC name is S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate
PubChem CID134395772
Molecular FormulaC17H32N2O8S
Molecular Weight424.52 g/mol
Exact Mass424.19
IUPAC NameS-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate
SMILESCOCC(=O)NCCOCCOCCOCCOCCNC(=O)CSC(C)=O
InChIInChI=1S/C17H32N2O8S/c1-15(20)28-14-17(22)19-4-6-25-8-10-27-12-11-26-9-7-24-5-3-18-16(21)13-23-2/h3-14H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMVDBPCJMPFURQQ-UHFFFAOYSA-N
XLogP-0.79
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118668919
N-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethyl]propanamide
CID 118258329
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-methoxyacetamide
CID 155715449
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155320272
2-(2-methoxyethoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]acetamide
CID 175629817
N-[2-[2-(5-acetamidopentoxy)ethoxy]ethyl]-2-methoxyacetamide
CID 155056819
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-methoxyacetamide;ethane;methane
CID 178085327
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methoxyacetamide
CID 103939815
N-[2-[(2-methoxyacetyl)amino]ethyl]-3-(2-methoxyethoxy)propanamide
CID 59805161
2-[2-[(2-methoxyacetyl)amino]ethoxy]ethyl 2,2,3,3-tetramethylbutanoate
CID 123257330
N-[2-(2,2-difluoroethoxy)ethyl]-2-methoxyacetamide
CID 103082376
2-ethoxy-N-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 142043664

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate (CID 134395772) is S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate is COCC(=O)NCCOCCOCCOCCOCCNC(=O)CSC(C)=O.
What is the InChIKey of S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate?
The InChIKey is MVDBPCJMPFURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O8S/c1-15(20)28-14-17(22)19-4-6-25-8-10-27-12-11-26-9-7-24-5-3-18-16(21)13-23-2/h3-14H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate?
S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate has a molecular weight of 424.52 g/mol, XLogP of -0.79, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 134395772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).