N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide

C13H12N4OS2 — CID 56745283

IUPACN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cc2ccccc2s1
InChIInChI=1S/C13H12N4OS2/c18-13(14-5-6-19-12-8-15-17-16-12)11-7-9-3-1-2-4-10(9)20-11/h1-4,7-8H,5-6H2,(H,14,18)(H,15,16,17)
InChIKeyBPEYLFRLUTXYSU-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.54
Rot. Bonds5

About N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide

N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 56745283) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID56745283
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC NameN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cc2ccccc2s1
InChIInChI=1S/C13H12N4OS2/c18-13(14-5-6-19-12-8-15-17-16-12)11-7-9-3-1-2-4-10(9)20-11/h1-4,7-8H,5-6H2,(H,14,18)(H,15,16,17)
InChIKeyBPEYLFRLUTXYSU-UHFFFAOYSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
CID 171139541
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
CID 64519148
6-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 56718990
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843

Frequently Asked Questions

What is the IUPAC name of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide (CID 56745283) is N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCSc1cn[nH]n1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BPEYLFRLUTXYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c18-13(14-5-6-19-12-8-15-17-16-12)11-7-9-3-1-2-4-10(9)20-11/h1-4,7-8H,5-6H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide?
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 304.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56745283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).