ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate

C12H10N2O6S — CID 7166934

IUPACethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10N2O6S/c1-2-19-12(16)7-5-6-21-11(7)13-10(15)8-3-4-9(20-8)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeyXMLZULDAJZRLBM-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 7166934) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID7166934
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Nameethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10N2O6S/c1-2-19-12(16)7-5-6-21-11(7)13-10(15)8-3-4-9(20-8)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeyXMLZULDAJZRLBM-UHFFFAOYSA-N
XLogP2.68
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 7166934) is ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is XMLZULDAJZRLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-2-19-12(16)7-5-6-21-11(7)13-10(15)8-3-4-9(20-8)14(17)18/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 310.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 7166934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).