diethyl 2-(thiophene-2-carbonylamino)propanedioate

C12H15NO5S — CID 43409057

IUPACdiethyl 2-(thiophene-2-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1cccs1)C(=O)OCC
InChIInChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-6-5-7-19-8/h5-7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeySUVKXDFSWDNLGS-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.97
Rot. Bonds6

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

diethyl 2-(thiophene-2-carbonylamino)propanedioate (PubChem CID 43409057) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is diethyl 2-(thiophene-2-carbonylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(thiophene-2-carbonylamino)propanedioate
PubChem CID43409057
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namediethyl 2-(thiophene-2-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1cccs1)C(=O)OCC
InChIInChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-6-5-7-19-8/h5-7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeySUVKXDFSWDNLGS-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

ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
CID 80642748
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
N-(1-aminooxypropan-2-yl)thiophene-2-carboxamide
CID 82040114
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
N-[(2S)-1-methoxypropan-2-yl]thiophene-2-carboxamide
CID 670280
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(thiophene-2-carbonylamino)propanedioate?
The IUPAC name of diethyl 2-(thiophene-2-carbonylamino)propanedioate (CID 43409057) is diethyl 2-(thiophene-2-carbonylamino)propanedioate.
What is the SMILES notation for diethyl 2-(thiophene-2-carbonylamino)propanedioate?
The canonical SMILES for diethyl 2-(thiophene-2-carbonylamino)propanedioate is CCOC(=O)C(NC(=O)c1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-(thiophene-2-carbonylamino)propanedioate?
The InChIKey is SUVKXDFSWDNLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-17-11(15)9(12(16)18-4-2)13-10(14)8-6-5-7-19-8/h5-7,9H,3-4H2,1-2H3,(H,13,14).
What are the key properties of diethyl 2-(thiophene-2-carbonylamino)propanedioate?
diethyl 2-(thiophene-2-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-2-carbonylamino)propanedioate is sourced from PubChem (CID 43409057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).