2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid

C11H9N3O5S — CID 115283862

IUPAC2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N3O5S/c15-10(6-3-4-8(12-6)14(18)19)13-9(11(16)17)7-2-1-5-20-7/h1-5,9,12H,(H,13,15)(H,16,17)
InChIKeyUEOBJAQKTALJFO-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.54
Rot. Bonds5

About 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid

2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115283862) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115283862
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N3O5S/c15-10(6-3-4-8(12-6)14(18)19)13-9(11(16)17)7-2-1-5-20-7/h1-5,9,12H,(H,13,15)(H,16,17)
InChIKeyUEOBJAQKTALJFO-UHFFFAOYSA-N
XLogP1.54
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.54
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

(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
2-[(3,5-dibromobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107971632
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284156
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-[(5-methylpyridine-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284033
2-(pyridine-3-carbonylamino)-2-thiophen-2-ylacetic acid
CID 113278603

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid (CID 115283862) is 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid is O=C(NC(C(=O)O)c1cccs1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is UEOBJAQKTALJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c15-10(6-3-4-8(12-6)14(18)19)13-9(11(16)17)7-2-1-5-20-7/h1-5,9,12H,(H,13,15)(H,16,17).
What are the key properties of 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 295.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115283862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).