[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C12H8N2O7S — CID 24557715

IUPAC[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)c1ccco1
InChIInChI=1S/C12H8N2O7S/c15-9(13-11(16)7-2-1-5-20-7)6-21-12(17)8-3-4-10(22-8)14(18)19/h1-5H,6H2,(H,13,15,16)
InChIKeyAVDNZNNKLPVYIK-UHFFFAOYSA-N
MW324.27 g/mol
LogP1.36
Rot. Bonds5

About [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 24557715) has the molecular formula C12H8N2O7S and a molecular weight of 324.27 g/mol. Its IUPAC name is [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID24557715
Molecular FormulaC12H8N2O7S
Molecular Weight324.27 g/mol
Exact Mass324.01
IUPAC Name[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)c1ccco1
InChIInChI=1S/C12H8N2O7S/c15-9(13-11(16)7-2-1-5-20-7)6-21-12(17)8-3-4-10(22-8)14(18)19/h1-5H,6H2,(H,13,15,16)
InChIKeyAVDNZNNKLPVYIK-UHFFFAOYSA-N
XLogP1.36
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 24557715) is [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)c1ccco1.
What is the InChIKey of [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is AVDNZNNKLPVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O7S/c15-9(13-11(16)7-2-1-5-20-7)6-21-12(17)8-3-4-10(22-8)14(18)19/h1-5H,6H2,(H,13,15,16).
What are the key properties of [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 324.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 24557715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).