3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid

C13H12N2O5S — CID 104783575

IUPAC3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1sc(C(=O)O)c(N)c1C
InChIInChI=1S/C13H12N2O5S/c1-6-10(14)12(13(16)17)21-11(6)8-4-3-7(15(18)19)5-9(8)20-2/h3-5H,14H2,1-2H3,(H,16,17)
InChIKeyBUPWEWJSVZCBDP-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.92
Rot. Bonds4

About 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid

3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 104783575) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID104783575
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1sc(C(=O)O)c(N)c1C
InChIInChI=1S/C13H12N2O5S/c1-6-10(14)12(13(16)17)21-11(6)8-4-3-7(15(18)19)5-9(8)20-2/h3-5H,14H2,1-2H3,(H,16,17)
InChIKeyBUPWEWJSVZCBDP-UHFFFAOYSA-N
XLogP2.92
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
CID 104783573
3-amino-5-(2,5-dimethoxyphenyl)-4-methylthiophene-2-carboxylic acid
CID 83034674
3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
CID 83035299
3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
CID 83036961
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 113452774
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid
CID 83035790
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
aniline;2-methoxy-4-nitroaniline
CID 154966148

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid (CID 104783575) is 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid is COc1cc([N+](=O)[O-])ccc1-c1sc(C(=O)O)c(N)c1C.
What is the InChIKey of 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is BUPWEWJSVZCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-6-10(14)12(13(16)17)21-11(6)8-4-3-7(15(18)19)5-9(8)20-2/h3-5H,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid?
3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 104783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).