2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid

C12H9N3O5S — CID 114324206

IUPAC2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H9N3O5S/c16-11(9-1-2-10(21-9)15(19)20)14-6-8-5-7(12(17)18)3-4-13-8/h1-5H,6H2,(H,14,16)(H,17,18)
InChIKeyLGMLPTORLQOWSA-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.68
Rot. Bonds5

About 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114324206) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114324206
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H9N3O5S/c16-11(9-1-2-10(21-9)15(19)20)14-6-8-5-7(12(17)18)3-4-13-8/h1-5H,6H2,(H,14,16)(H,17,18)
InChIKeyLGMLPTORLQOWSA-UHFFFAOYSA-N
XLogP1.68
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.68
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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Related Compounds

2-[[(5-ethylthiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324276
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324244
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324145
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid (CID 114324206) is 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is LGMLPTORLQOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-11(9-1-2-10(21-9)15(19)20)14-6-8-5-7(12(17)18)3-4-13-8/h1-5H,6H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).