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

C12H14BrNO5S — CID 37399332

IUPACdiethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1csc(Br)c1)C(=O)OCC
InChIInChI=1S/C12H14BrNO5S/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)
InChIKeyXOKUCXDYPIZLDP-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.74
Rot. Bonds6

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

diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate (PubChem CID 37399332) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate
PubChem CID37399332
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Namediethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1csc(Br)c1)C(=O)OCC
InChIInChI=1S/C12H14BrNO5S/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)
InChIKeyXOKUCXDYPIZLDP-UHFFFAOYSA-N
XLogP1.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate (CID 37399332) is diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1csc(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate?
The InChIKey is XOKUCXDYPIZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/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-bromothiophene-3-carbonyl)amino]propanedioate?
diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate has a molecular weight of 364.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate is sourced from PubChem (CID 37399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).