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

C12H10N2O6S — CID 63615468

IUPAC5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H10N2O6S/c1-2-6-5-7(12(16)17)11(21-6)13-10(15)8-3-4-9(20-8)14(18)19/h3-5H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyCTNSCIZHSRNZIU-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.76
Rot. Bonds5

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

5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 63615468) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID63615468
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H10N2O6S/c1-2-6-5-7(12(16)17)11(21-6)13-10(15)8-3-4-9(20-8)14(18)19/h3-5H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyCTNSCIZHSRNZIU-UHFFFAOYSA-N
XLogP2.76
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 63615468) is 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is CTNSCIZHSRNZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-2-6-5-7(12(16)17)11(21-6)13-10(15)8-3-4-9(20-8)14(18)19/h3-5H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid?
5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63615468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).