3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid

C14H14N2O4S — CID 83035299

IUPAC3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
SMILESCCc1c(-c2cc([N+](=O)[O-])ccc2C)sc(C(=O)O)c1N
InChIInChI=1S/C14H14N2O4S/c1-3-9-11(15)13(14(17)18)21-12(9)10-6-8(16(19)20)5-4-7(10)2/h4-6H,3,15H2,1-2H3,(H,17,18)
InChIKeyNNAGKUTUCXEVEX-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.47
Rot. Bonds4

About 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid

3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 83035299) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID83035299
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
SMILESCCc1c(-c2cc([N+](=O)[O-])ccc2C)sc(C(=O)O)c1N
InChIInChI=1S/C14H14N2O4S/c1-3-9-11(15)13(14(17)18)21-12(9)10-6-8(16(19)20)5-4-7(10)2/h4-6H,3,15H2,1-2H3,(H,17,18)
InChIKeyNNAGKUTUCXEVEX-UHFFFAOYSA-N
XLogP3.47
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.47
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

3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
CID 83036961
3-amino-4-ethyl-5-(5-fluoro-2-methylphenyl)thiophene-2-carboxylic acid
CID 83035372
3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
CID 106861777
3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
CID 104783575
3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757
4-ethyl-3-(2-methyl-5-nitrophenyl)-1,2-oxazol-5-amine
CID 61290377
4-ethyl-5-(2-methyl-5-nitrophenyl)-1H-pyrazol-3-amine
CID 61292087
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398787
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid (CID 83035299) is 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid is CCc1c(-c2cc([N+](=O)[O-])ccc2C)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is NNAGKUTUCXEVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-9-11(15)13(14(17)18)21-12(9)10-6-8(16(19)20)5-4-7(10)2/h4-6H,3,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid?
3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83035299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).