diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate

C13H17NO5S2 — CID 43431033

IUPACdiethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CSc1cccs1)C(=O)OCC
InChIInChI=1S/C13H17NO5S2/c1-3-18-12(16)11(13(17)19-4-2)14-9(15)8-21-10-6-5-7-20-10/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyOSLOXPISRULIIW-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.45
Rot. Bonds8

About diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate

diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate (PubChem CID 43431033) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate
PubChem CID43431033
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Namediethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CSc1cccs1)C(=O)OCC
InChIInChI=1S/C13H17NO5S2/c1-3-18-12(16)11(13(17)19-4-2)14-9(15)8-21-10-6-5-7-20-10/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyOSLOXPISRULIIW-UHFFFAOYSA-N
XLogP1.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate (CID 43431033) is diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate is CCOC(=O)C(NC(=O)CSc1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate?
The InChIKey is OSLOXPISRULIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-3-18-12(16)11(13(17)19-4-2)14-9(15)8-21-10-6-5-7-20-10/h5-7,11H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate?
diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate has a molecular weight of 331.42 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanedioate is sourced from PubChem (CID 43431033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).