4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

C11H9N3O5S — CID 114915001

IUPAC4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N3O5S/c1-5-4-20-9(11(16)17)8(5)13-10(15)6-2-3-7(12-6)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyXLXWDOZSOZKKCY-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.24
Rot. Bonds4

About 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 114915001) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID114915001
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N3O5S/c1-5-4-20-9(11(16)17)8(5)13-10(15)6-2-3-7(12-6)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyXLXWDOZSOZKKCY-UHFFFAOYSA-N
XLogP2.24
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741848
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
4-methyl-3-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914762
3-[(3,5-dimethylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914554
N-(2-hydroxy-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61269945
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914888
3-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914937
4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741924
2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 43442867
4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 29043252
5-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 114915001) is 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is XLXWDOZSOZKKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-5-4-20-9(11(16)17)8(5)13-10(15)6-2-3-7(12-6)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 114915001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).