2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid

C11H7FN2O4S — CID 104700033

IUPAC2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2ccsc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H7FN2O4S/c12-8-4-10(14(17)18)9(3-7(8)11(15)16)13-6-1-2-19-5-6/h1-5,13H,(H,15,16)
InChIKeyODDKOVGVRDRKIN-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid

2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid (PubChem CID 104700033) has the molecular formula C11H7FN2O4S and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid
PubChem CID104700033
Molecular FormulaC11H7FN2O4S
Molecular Weight282.25 g/mol
Exact Mass282.01
IUPAC Name2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2ccsc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H7FN2O4S/c12-8-4-10(14(17)18)9(3-7(8)11(15)16)13-6-1-2-19-5-6/h1-5,13H,(H,15,16)
InChIKeyODDKOVGVRDRKIN-UHFFFAOYSA-N
XLogP3.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.24
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-(thiophen-3-ylamino)benzoic acid
CID 66353952
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid (CID 104700033) is 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid is O=C(O)c1cc(Nc2ccsc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid?
The InChIKey is ODDKOVGVRDRKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O4S/c12-8-4-10(14(17)18)9(3-7(8)11(15)16)13-6-1-2-19-5-6/h1-5,13H,(H,15,16).
What are the key properties of 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid?
2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid has a molecular weight of 282.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid is sourced from PubChem (CID 104700033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).