N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide

C11H9FN4OS — CID 81104542

IUPACN-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN4OS/c12-8-2-1-7-5-10(18-9(7)6-8)11(17)14-3-4-15-16-13/h1-2,5-6H,3-4H2,(H,14,17)
InChIKeyWDLSHTYNUJSXNS-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.08
Rot. Bonds4

About N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 81104542) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID81104542
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC NameN-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN4OS/c12-8-2-1-7-5-10(18-9(7)6-8)11(17)14-3-4-15-16-13/h1-2,5-6H,3-4H2,(H,14,17)
InChIKeyWDLSHTYNUJSXNS-UHFFFAOYSA-N
XLogP3.08
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114182201
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843
6-fluoro-1-benzothiophene-2-carbonyl azide
CID 81105011
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 106157587

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 81104542) is N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide is [N-]=[N+]=NCCNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is WDLSHTYNUJSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c12-8-2-1-7-5-10(18-9(7)6-8)11(17)14-3-4-15-16-13/h1-2,5-6H,3-4H2,(H,14,17).
What are the key properties of N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 264.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).