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

C13H12N2O6S — CID 17146236

IUPACmethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C13H12N2O6S/c1-3-7-6-8(13(17)20-2)12(22-7)14-11(16)9-4-5-10(21-9)15(18)19/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyZYHUXILVVTURHB-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.85
Rot. Bonds5

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

methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 17146236) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID17146236
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Namemethyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C13H12N2O6S/c1-3-7-6-8(13(17)20-2)12(22-7)14-11(16)9-4-5-10(21-9)15(18)19/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyZYHUXILVVTURHB-UHFFFAOYSA-N
XLogP2.85
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.85
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 methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 17146236) is methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is ZYHUXILVVTURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-3-7-6-8(13(17)20-2)12(22-7)14-11(16)9-4-5-10(21-9)15(18)19/h4-6H,3H2,1-2H3,(H,14,16).
What are the key properties of methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 324.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17146236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).