5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide

C12H10FN3O3S — CID 63247819

IUPAC5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2ccsc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5,14H2,(H,15,17)
InChIKeyYEWYTPSNJOKHOF-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.31
Rot. Bonds4

About 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide

5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 63247819) has the molecular formula C12H10FN3O3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID63247819
Molecular FormulaC12H10FN3O3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2ccsc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5,14H2,(H,15,17)
InChIKeyYEWYTPSNJOKHOF-UHFFFAOYSA-N
XLogP2.31
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 62155138
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
2-amino-5-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 55175065
4-hydroxy-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 91647846
3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 82781557
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106384628
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298197
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide (CID 63247819) is 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide is Nc1cc(C(=O)NCc2ccsc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is YEWYTPSNJOKHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5,14H2,(H,15,17).
What are the key properties of 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 295.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 63247819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).