3-nitrothiophene-2-carboxamide

C5H4N2O3S — CID 11499293

IUPAC3-nitrothiophene-2-carboxamide
SMILESNC(=O)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O3S/c6-5(8)4-3(7(9)10)1-2-11-4/h1-2H,(H2,6,8)
InChIKeyZLQCTRAVERGIJA-UHFFFAOYSA-N
MW172.17 g/mol
LogP0.76
Rot. Bonds2

About 3-nitrothiophene-2-carboxamide

3-nitrothiophene-2-carboxamide (PubChem CID 11499293) has the molecular formula C5H4N2O3S and a molecular weight of 172.17 g/mol. Its IUPAC name is 3-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name3-nitrothiophene-2-carboxamide
PubChem CID11499293
Molecular FormulaC5H4N2O3S
Molecular Weight172.17 g/mol
Exact Mass171.99
IUPAC Name3-nitrothiophene-2-carboxamide
SMILESNC(=O)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O3S/c6-5(8)4-3(7(9)10)1-2-11-4/h1-2H,(H2,6,8)
InChIKeyZLQCTRAVERGIJA-UHFFFAOYSA-N
XLogP0.76
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitrothiophene-2-carboxamide?
The IUPAC name of 3-nitrothiophene-2-carboxamide (CID 11499293) is 3-nitrothiophene-2-carboxamide.
What is the SMILES notation for 3-nitrothiophene-2-carboxamide?
The canonical SMILES for 3-nitrothiophene-2-carboxamide is NC(=O)c1sccc1[N+](=O)[O-].
What is the InChIKey of 3-nitrothiophene-2-carboxamide?
The InChIKey is ZLQCTRAVERGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c6-5(8)4-3(7(9)10)1-2-11-4/h1-2H,(H2,6,8).
What are the key properties of 3-nitrothiophene-2-carboxamide?
3-nitrothiophene-2-carboxamide has a molecular weight of 172.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrothiophene-2-carboxamide is sourced from PubChem (CID 11499293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).