N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide

C13H13FN4OS — CID 114182201

IUPACN-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H13FN4OS/c14-10-4-3-9-7-12(20-11(9)8-10)13(19)16-5-1-2-6-17-18-15/h3-4,7-8H,1-2,5-6H2,(H,16,19)
InChIKeyLDHOTESLMQMRHN-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.86
Rot. Bonds6

About N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 114182201) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID114182201
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC NameN-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H13FN4OS/c14-10-4-3-9-7-12(20-11(9)8-10)13(19)16-5-1-2-6-17-18-15/h3-4,7-8H,1-2,5-6H2,(H,16,19)
InChIKeyLDHOTESLMQMRHN-UHFFFAOYSA-N
XLogP3.86
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 114182201) is N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide is [N-]=[N+]=NCCCCNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is LDHOTESLMQMRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c14-10-4-3-9-7-12(20-11(9)8-10)13(19)16-5-1-2-6-17-18-15/h3-4,7-8H,1-2,5-6H2,(H,16,19).
What are the key properties of N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114182201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).