4-nitrothiophene-2-carboxamide

C5H4N2O3S — CID 15783596

IUPAC4-nitrothiophene-2-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H4N2O3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H,(H2,6,8)
InChIKeyWIMGYMPUMRABOR-UHFFFAOYSA-N
MW172.17 g/mol
LogP0.76
Rot. Bonds2

About 4-nitrothiophene-2-carboxamide

4-nitrothiophene-2-carboxamide (PubChem CID 15783596) has the molecular formula C5H4N2O3S and a molecular weight of 172.17 g/mol. Its IUPAC name is 4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name4-nitrothiophene-2-carboxamide
PubChem CID15783596
Molecular FormulaC5H4N2O3S
Molecular Weight172.17 g/mol
Exact Mass171.99
IUPAC Name4-nitrothiophene-2-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H4N2O3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H,(H2,6,8)
InChIKeyWIMGYMPUMRABOR-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'}

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Related Compounds

5-Methyl-4-nitrothiophene-2-carboxamide
CID 770001
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
5-Nitrothiophene-2-carboxamide
CID 314710
1-(5-Amino-4-nitrothiophen-2-yl)ethan-1-one
CID 350829
2-Acetyl-4-nitrothiophene
CID 593702
4-Aminothiophene-2-carboxamide
CID 45084160
4-Nitrothiophene-2-carbaldehyde
CID 818857
3-Nitrothiophene-2-carboxamide
CID 11499293
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861
3-Fluoro-5-nitrothiophene-2-carboxamide
CID 118978131
2,2,2-Trifluoro-1-(4-nitrothiophen-2-yl)ethanone
CID 126512916
1-(2-Mercapto-3-nitro-5-thienyl)-ethanon
CID 86170686

Frequently Asked Questions

What is the IUPAC name of 4-nitrothiophene-2-carboxamide?
The IUPAC name of 4-nitrothiophene-2-carboxamide (CID 15783596) is 4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 4-nitrothiophene-2-carboxamide?
The canonical SMILES for 4-nitrothiophene-2-carboxamide is NC(=O)c1cc([N+](=O)[O-])cs1.
What is the InChIKey of 4-nitrothiophene-2-carboxamide?
The InChIKey is WIMGYMPUMRABOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H,(H2,6,8).
What are the key properties of 4-nitrothiophene-2-carboxamide?
4-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 4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 15783596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).