5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid

C13H10N2O5S — CID 43414575

IUPAC5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(C(=O)O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c1-7-2-3-8(6-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyWGRCFMFSRZIPSX-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.92
Rot. Bonds4

About 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid

5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 43414575) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID43414575
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(C(=O)O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c1-7-2-3-8(6-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyWGRCFMFSRZIPSX-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

4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 17146040
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
N-(4-methyl-3-nitrophenyl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336735
1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 29095731
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 33218047
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid (CID 43414575) is 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid is Cc1ccc(NC(=O)c2ccc(C(=O)O)s2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is WGRCFMFSRZIPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-7-2-3-8(6-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid?
5-[(4-methyl-3-nitrophenyl)carbamoyl]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 5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43414575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).