N-(3-azidopropyl)-1-benzothiophene-2-carboxamide

C12H12N4OS — CID 61406843

IUPACN-(3-azidopropyl)-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H12N4OS/c13-16-15-7-3-6-14-12(17)11-8-9-4-1-2-5-10(9)18-11/h1-2,4-5,8H,3,6-7H2,(H,14,17)
InChIKeyGVWWKFKWFKSERQ-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.33
Rot. Bonds5

About N-(3-azidopropyl)-1-benzothiophene-2-carboxamide

N-(3-azidopropyl)-1-benzothiophene-2-carboxamide (PubChem CID 61406843) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(3-azidopropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-1-benzothiophene-2-carboxamide
PubChem CID61406843
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC NameN-(3-azidopropyl)-1-benzothiophene-2-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H12N4OS/c13-16-15-7-3-6-14-12(17)11-8-9-4-1-2-5-10(9)18-11/h1-2,4-5,8H,3,6-7H2,(H,14,17)
InChIKeyGVWWKFKWFKSERQ-UHFFFAOYSA-N
XLogP3.33
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.33
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
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996237
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
N-[3-[4-(hydroxycarbamoyl)phenoxy]propyl]-1-benzothiophene-2-carboxamide
CID 87108183
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
CID 64519148
N-(3-azidopropyl)-2,6-dichlorobenzamide
CID 61343646

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-azidopropyl)-1-benzothiophene-2-carboxamide (CID 61406843) is N-(3-azidopropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-1-benzothiophene-2-carboxamide is [N-]=[N+]=NCCCNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(3-azidopropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GVWWKFKWFKSERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-16-15-7-3-6-14-12(17)11-8-9-4-1-2-5-10(9)18-11/h1-2,4-5,8H,3,6-7H2,(H,14,17).
What are the key properties of N-(3-azidopropyl)-1-benzothiophene-2-carboxamide?
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 61406843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).