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

C12H10N2O5S — CID 104783573

IUPAC3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cc(N)c(C(=O)O)s1
InChIInChI=1S/C12H10N2O5S/c1-19-9-4-6(14(17)18)2-3-7(9)10-5-8(13)11(20-10)12(15)16/h2-5H,13H2,1H3,(H,15,16)
InChIKeyGXBSSZXTFWUGTJ-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.61
Rot. Bonds4

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

3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 104783573) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID104783573
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cc(N)c(C(=O)O)s1
InChIInChI=1S/C12H10N2O5S/c1-19-9-4-6(14(17)18)2-3-7(9)10-5-8(13)11(20-10)12(15)16/h2-5H,13H2,1H3,(H,15,16)
InChIKeyGXBSSZXTFWUGTJ-UHFFFAOYSA-N
XLogP2.61
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.61
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)-4-methylthiophene-2-carboxylic acid
CID 104783575
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
3-amino-5-(3-methoxythiophen-2-yl)thiophene-2-carboxylic acid
CID 83034669
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
aniline;2-methoxy-4-nitroaniline
CID 154966148
3-amino-5-(2,4,5-trimethylphenyl)thiophene-2-carboxylic acid
CID 82302278
2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 158054791
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
CID 44721649
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
CID 63086137

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid (CID 104783573) is 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid is COc1cc([N+](=O)[O-])ccc1-c1cc(N)c(C(=O)O)s1.
What is the InChIKey of 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is GXBSSZXTFWUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-19-9-4-6(14(17)18)2-3-7(9)10-5-8(13)11(20-10)12(15)16/h2-5H,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid?
3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 294.29 g/mol, XLogP of 2.61, 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)thiophene-2-carboxylic acid is sourced from PubChem (CID 104783573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).