5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid

C13H12N2O4S — CID 43399527

IUPAC5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccs1
InChIInChI=1S/C13H12N2O4S/c1-8(12-3-2-6-20-12)14-11-5-4-9(15(18)19)7-10(11)13(16)17/h2-8,14H,1H3,(H,16,17)
InChIKeyKQFQFVWTSNFUPC-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.53
Rot. Bonds5

About 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid

5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid (PubChem CID 43399527) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
PubChem CID43399527
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccs1
InChIInChI=1S/C13H12N2O4S/c1-8(12-3-2-6-20-12)14-11-5-4-9(15(18)19)7-10(11)13(16)17/h2-8,14H,1H3,(H,16,17)
InChIKeyKQFQFVWTSNFUPC-UHFFFAOYSA-N
XLogP3.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.53
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

2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
CID 115284467
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 82785458
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid (CID 43399527) is 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid is CC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccs1.
What is the InChIKey of 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The InChIKey is KQFQFVWTSNFUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8(12-3-2-6-20-12)14-11-5-4-9(15(18)19)7-10(11)13(16)17/h2-8,14H,1H3,(H,16,17).
What are the key properties of 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid is sourced from PubChem (CID 43399527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).