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

C11H9N3O5S — CID 82881145

IUPAC2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2csc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-5-9(11(16)17)7(3-12-5)13-10(15)6-2-8(14(18)19)20-4-6/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyVWBQSRCRKJRAJO-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.24
Rot. Bonds4

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

2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82881145) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82881145
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2csc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-5-9(11(16)17)7(3-12-5)13-10(15)6-2-8(14(18)19)20-4-6/h2-4,12H,1H3,(H,13,15)(H,16,17)
InChIKeyVWBQSRCRKJRAJO-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

2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
CID 60811702
4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849
2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
CID 60782737
N-(2-amino-5-fluorophenyl)-5-nitrothiophene-3-carboxamide
CID 55168020
4-[[3-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82875992
4-[(2,5-dibromothiophene-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107949461
2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82880586
4-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82881145) is 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2csc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is VWBQSRCRKJRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-5-9(11(16)17)7(3-12-5)13-10(15)6-2-8(14(18)19)20-4-6/h2-4,12H,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-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 2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).