diethyl 2-(thiophene-3-carbonylamino)propanedioate

C12H15NO5S — CID 33245628

IUPACdiethyl 2-(thiophene-3-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccsc1)C(=O)OCC
InChIInChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-5-6-19-7-8/h5-7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyWVVSUBXPLSJXNG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.97
Rot. Bonds6

About diethyl 2-(thiophene-3-carbonylamino)propanedioate

diethyl 2-(thiophene-3-carbonylamino)propanedioate (PubChem CID 33245628) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is diethyl 2-(thiophene-3-carbonylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(thiophene-3-carbonylamino)propanedioate
PubChem CID33245628
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namediethyl 2-(thiophene-3-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccsc1)C(=O)OCC
InChIInChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-5-6-19-7-8/h5-7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyWVVSUBXPLSJXNG-UHFFFAOYSA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]thiophene-3-carboxamide
CID 71977244
methyl N-methyl-N-(thiophene-3-carbonyl)glycinate
CID 43407716
methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate
CID 55028598
N-(1-amino-3-methoxy-1-oxopropan-2-yl)thiophene-3-carboxamide
CID 75391967
(2S)-4-methylsulfanyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 21119038
3-Ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
CID 59010932
Diethyl 2-[(4-trifluoromethylthiophene-3-carbonyl)amino]malonate
CID 59010933
(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
CID 69476178
N-(3-Thienylcarbonyl)-DL-methionine
CID 113416
3-Fluoro-2-(thiophene-3-carbonylamino)propanoic acid
CID 121946200
3-Ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
CID 148920420
Methyl 2-methyl-2-(thiophene-3-carbonylamino)propanoate
CID 43074365

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(thiophene-3-carbonylamino)propanedioate?
The IUPAC name of diethyl 2-(thiophene-3-carbonylamino)propanedioate (CID 33245628) is diethyl 2-(thiophene-3-carbonylamino)propanedioate.
What is the SMILES notation for diethyl 2-(thiophene-3-carbonylamino)propanedioate?
The canonical SMILES for diethyl 2-(thiophene-3-carbonylamino)propanedioate is CCOC(=O)C(NC(=O)c1ccsc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(thiophene-3-carbonylamino)propanedioate?
The InChIKey is WVVSUBXPLSJXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-5-6-19-7-8/h5-7,9H,3-4H2,1-2H3,(H,13,14).
What are the key properties of diethyl 2-(thiophene-3-carbonylamino)propanedioate?
diethyl 2-(thiophene-3-carbonylamino)propanedioate has a molecular weight of 285.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(thiophene-3-carbonylamino)propanedioate is sourced from PubChem (CID 33245628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).