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

C13H11FN2O4S — CID 83036961

IUPAC3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C(=O)O)c1N
InChIInChI=1S/C13H11FN2O4S/c1-2-7-10(15)12(13(17)18)21-11(7)8-4-3-6(16(19)20)5-9(8)14/h3-5H,2,15H2,1H3,(H,17,18)
InChIKeySOQKQHJDBYFDKU-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.31
Rot. Bonds4

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

3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 83036961) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID83036961
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C(=O)O)c1N
InChIInChI=1S/C13H11FN2O4S/c1-2-7-10(15)12(13(17)18)21-11(7)8-4-3-6(16(19)20)5-9(8)14/h3-5H,2,15H2,1H3,(H,17,18)
InChIKeySOQKQHJDBYFDKU-UHFFFAOYSA-N
XLogP3.31
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.31
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-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
CID 83035299
3-amino-4-ethyl-5-(5-fluoro-2-methylphenyl)thiophene-2-carboxylic acid
CID 83035372
3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79411782
3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
CID 106861777
3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757
3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
CID 104783575
3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
CID 104783573
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid (CID 83036961) is 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid is CCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is SOQKQHJDBYFDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-2-7-10(15)12(13(17)18)21-11(7)8-4-3-6(16(19)20)5-9(8)14/h3-5H,2,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid?
3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 3.31, 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-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83036961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).