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

C11H9N3O5S — CID 43417368

IUPAC3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)sc1C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-5-2-8(20-9(5)11(16)17)13-10(15)7-3-6(4-12-7)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyYDKQJPSABNKPNH-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.24
Rot. Bonds4

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

3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 43417368) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID43417368
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)sc1C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-5-2-8(20-9(5)11(16)17)13-10(15)7-3-6(4-12-7)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyYDKQJPSABNKPNH-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-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43417371
3-methyl-5-[(4-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16771048
5-[(3-hydroxy-4-methylbenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16771317
3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 103116399
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55331730
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
3-methyl-5-(thiadiazole-4-carbonylamino)thiophene-2-carboxylic acid
CID 65214815
5-[(3-hydroxybenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16778237
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975
3-methyl-5-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 43171259
3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 63183797
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 43417368) is 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is YDKQJPSABNKPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-5-2-8(20-9(5)11(16)17)13-10(15)7-3-6(4-12-7)14(18)19/h2-4,12H,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
3-methyl-5-[(4-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 3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43417368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).