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

C13H12FN3O3S — CID 62155138

IUPAC5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(Cc1ccsc1)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O3S/c1-16(6-8-2-3-21-7-8)13(18)9-4-11(15)10(14)5-12(9)17(19)20/h2-5,7H,6,15H2,1H3
InChIKeyGKBKGPGICCMPIQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.65
Rot. Bonds4

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

5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 62155138) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID62155138
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(Cc1ccsc1)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O3S/c1-16(6-8-2-3-21-7-8)13(18)9-4-11(15)10(14)5-12(9)17(19)20/h2-5,7H,6,15H2,1H3
InChIKeyGKBKGPGICCMPIQ-UHFFFAOYSA-N
XLogP2.65
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
4-amino-3-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 62678324
2-hydroxy-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 103799855
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
2-hydrazinyl-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 115937127
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643
5-chloro-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 60674455
N-methyl-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 27889649
3-amino-2-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 113386383
2-fluoro-4-methoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 113218973
4-anilino-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117315
5-amino-N-cyclohexyl-4-fluoro-N-methyl-2-nitrobenzamide
CID 62156412

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide (CID 62155138) is 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide is CN(Cc1ccsc1)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is GKBKGPGICCMPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-16(6-8-2-3-21-7-8)13(18)9-4-11(15)10(14)5-12(9)17(19)20/h2-5,7H,6,15H2,1H3.
What are the key properties of 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide?
5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 309.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 62155138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).