N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

C17H13FN2O3S — CID 9402533

IUPACN-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H13FN2O3S/c18-13-3-1-11(2-4-13)7-8-19-17(21)16-10-12-9-14(20(22)23)5-6-15(12)24-16/h1-6,9-10H,7-8H2,(H,19,21)
InChIKeyMIONIOGLGJUROI-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.92
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 9402533) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID9402533
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H13FN2O3S/c18-13-3-1-11(2-4-13)7-8-19-17(21)16-10-12-9-14(20(22)23)5-6-15(12)24-16/h1-6,9-10H,7-8H2,(H,19,21)
InChIKeyMIONIOGLGJUROI-UHFFFAOYSA-N
XLogP3.92
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
5-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9402339
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
6-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 39965104
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621344
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 9402533) is N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NCCc1ccc(F)cc1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is MIONIOGLGJUROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-13-3-1-11(2-4-13)7-8-19-17(21)16-10-12-9-14(20(22)23)5-6-15(12)24-16/h1-6,9-10H,7-8H2,(H,19,21).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9402533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).