3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

C12H11N3O5S — CID 43417371

IUPAC3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])n2C)sc1C(=O)O
InChIInChI=1S/C12H11N3O5S/c1-6-5-8(21-10(6)12(17)18)13-11(16)7-3-4-9(14(7)2)15(19)20/h3-5H,1-2H3,(H,13,16)(H,17,18)
InChIKeyQPNQDSWVJXSBHE-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.25
Rot. Bonds4

About 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 43417371) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID43417371
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])n2C)sc1C(=O)O
InChIInChI=1S/C12H11N3O5S/c1-6-5-8(21-10(6)12(17)18)13-11(16)7-3-4-9(14(7)2)15(19)20/h3-5H,1-2H3,(H,13,16)(H,17,18)
InChIKeyQPNQDSWVJXSBHE-UHFFFAOYSA-N
XLogP2.25
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.25
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'}

Analyze 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-[(4-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43417368
3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 103116399
5-(furan-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 16773361
3-methyl-5-[(4-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16771048
5-[(2,6-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 28550112
3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 16771575
5-[(3-hydroxy-4-methylbenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16771317
N-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 79048284
5-[(3-hydroxybenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16778237
3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 63183797
N-(5-bromo-6-chloro-3-pyridinyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 104624620
5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16792115

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 43417371) is 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])n2C)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is QPNQDSWVJXSBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-6-5-8(21-10(6)12(17)18)13-11(16)7-3-4-9(14(7)2)15(19)20/h3-5H,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43417371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).