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

C14H14N2O6S — CID 2799305

IUPACethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H14N2O6S/c1-3-8-7-9(14(18)21-4-2)13(23-8)15-12(17)10-5-6-11(22-10)16(19)20/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyOASNGLRREXBINI-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.24
Rot. Bonds6

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

ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 2799305) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID2799305
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Nameethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H14N2O6S/c1-3-8-7-9(14(18)21-4-2)13(23-8)15-12(17)10-5-6-11(22-10)16(19)20/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyOASNGLRREXBINI-UHFFFAOYSA-N
XLogP3.24
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.24
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 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 2799305) is ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is OASNGLRREXBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-3-8-7-9(14(18)21-4-2)13(23-8)15-12(17)10-5-6-11(22-10)16(19)20/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2799305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).