3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid

C13H10N2O5S — CID 29060397

IUPAC3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c1-7-3-2-4-9(15(19)20)10(7)12(16)14-8-5-6-21-11(8)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyLIAXESDIZSWZSL-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid

3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 29060397) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID29060397
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c1-7-3-2-4-9(15(19)20)10(7)12(16)14-8-5-6-21-11(8)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyLIAXESDIZSWZSL-UHFFFAOYSA-N
XLogP2.92
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 43806323
N-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 47233812
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
2-methyl-6-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267886
N-[4-(2-hydroxyethyl)phenyl]-2-methyl-6-nitrobenzamide
CID 150262373
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid (CID 29060397) is 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid is Cc1cccc([N+](=O)[O-])c1C(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is LIAXESDIZSWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-7-3-2-4-9(15(19)20)10(7)12(16)14-8-5-6-21-11(8)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid?
3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 29060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).