5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid

C13H12N2O4S — CID 62844063

IUPAC5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccsc1
InChIInChI=1S/C13H12N2O4S/c1-8(9-4-5-20-7-9)14-12-3-2-10(15(18)19)6-11(12)13(16)17/h2-8,14H,1H3,(H,16,17)
InChIKeyFTSGTQZBMCALMR-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.53
Rot. Bonds5

About 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid

5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid (PubChem CID 62844063) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
PubChem CID62844063
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccsc1
InChIInChI=1S/C13H12N2O4S/c1-8(9-4-5-20-7-9)14-12-3-2-10(15(18)19)6-11(12)13(16)17/h2-8,14H,1H3,(H,16,17)
InChIKeyFTSGTQZBMCALMR-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

5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
5-nitro-2-(thiophen-3-ylamino)benzoic acid
CID 66353952
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 80731798
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid (CID 62844063) is 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid is CC(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccsc1.
What is the InChIKey of 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid?
The InChIKey is FTSGTQZBMCALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8(9-4-5-20-7-9)14-12-3-2-10(15(18)19)6-11(12)13(16)17/h2-8,14H,1H3,(H,16,17).
What are the key properties of 5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid?
5-nitro-2-(1-thiophen-3-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-3-ylethylamino)benzoic acid is sourced from PubChem (CID 62844063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).