diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate

C12H14INO5S — CID 78948965

IUPACdiethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1csc(I)c1)C(=O)OCC
InChIInChI=1S/C12H14INO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-8(13)20-6-7/h5-6,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyISQSHEZMMUDUGI-UHFFFAOYSA-N
MW411.22 g/mol
LogP1.58
Rot. Bonds6

About diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate

diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate (PubChem CID 78948965) has the molecular formula C12H14INO5S and a molecular weight of 411.22 g/mol. Its IUPAC name is diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate
PubChem CID78948965
Molecular FormulaC12H14INO5S
Molecular Weight411.22 g/mol
Exact Mass410.96
IUPAC Namediethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1csc(I)c1)C(=O)OCC
InChIInChI=1S/C12H14INO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-8(13)20-6-7/h5-6,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyISQSHEZMMUDUGI-UHFFFAOYSA-N
XLogP1.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-Ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
CID 148920420
Methyl 3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 43422585
Methyl 2-(thiophene-3-carbonylamino)acetate
CID 19427295
Methyl 2-[(2-methylsulfanylthiophene-3-carbonyl)amino]acetate
CID 19985479
Methyl N-(thiophene-3-carbonyl)alaninate
CID 60656692
3-Hydroxy-2-(thiophene-3-carbonylamino)propanoic acid
CID 16773669
3-Hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 16774340

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate (CID 78948965) is diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1csc(I)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate?
The InChIKey is ISQSHEZMMUDUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-8(13)20-6-7/h5-6,9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate?
diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate has a molecular weight of 411.22 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate is sourced from PubChem (CID 78948965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).