3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

C12H12N2O5S — CID 83037042

IUPAC3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc([N+](=O)[O-])o2)sc(C(=O)O)c1N
InChIInChI=1S/C12H12N2O5S/c1-5(2)8-9(13)11(12(15)16)20-10(8)6-3-4-7(19-6)14(17)18/h3-5H,13H2,1-2H3,(H,15,16)
InChIKeyHZUFOPYYSVRBCA-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.32
Rot. Bonds4

About 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83037042) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83037042
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc([N+](=O)[O-])o2)sc(C(=O)O)c1N
InChIInChI=1S/C12H12N2O5S/c1-5(2)8-9(13)11(12(15)16)20-10(8)6-3-4-7(19-6)14(17)18/h3-5H,13H2,1-2H3,(H,15,16)
InChIKeyHZUFOPYYSVRBCA-UHFFFAOYSA-N
XLogP3.32
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.32
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-(5-ethylfuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035384
3-amino-5-(2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034432
3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035169
3-amino-5-(3-ethylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036626
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035171
3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035302
2-methylsulfanyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-4-amine
CID 13327587
5-amino-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylic acid
CID 154119758
4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374662
5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235043
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
CID 83036961

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83037042) is 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2ccc([N+](=O)[O-])o2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is HZUFOPYYSVRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-5(2)8-9(13)11(12(15)16)20-10(8)6-3-4-7(19-6)14(17)18/h3-5H,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83037042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).