2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene

C13H9N3S — CID 135016893

IUPAC2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene
SMILES[N-]=[N+]=NCc1ccccc1C#Cc1cccs1
InChIInChI=1S/C13H9N3S/c14-16-15-10-12-5-2-1-4-11(12)7-8-13-6-3-9-17-13/h1-6,9H,10H2
InChIKeySYDLFRWQMSIGTH-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.96
Rot. Bonds2

About 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene

2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene (PubChem CID 135016893) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene
PubChem CID135016893
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC Name2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene
SMILES[N-]=[N+]=NCc1ccccc1C#Cc1cccs1
InChIInChI=1S/C13H9N3S/c14-16-15-10-12-5-2-1-4-11(12)7-8-13-6-3-9-17-13/h1-6,9H,10H2
InChIKeySYDLFRWQMSIGTH-UHFFFAOYSA-N
XLogP3.96
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-phenylphenyl)ethynyl]thiophene
CID 11357429
1-(azidomethyl)-2-methoxybenzene
CID 11263685
2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
2-[2-(2-azidoethyl)phenyl]ethynyl-trimethylsilane
CID 56955481
1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene
CID 174786446
sodium 2-(azidomethyl)benzenesulfinate
CID 165453724
2-(azidomethyl)-3-(2-phenylethynyl)furan
CID 102300153
2-(azidomethyl)benzoyl chloride
CID 11171565
1-(azidomethyl)-2,3-dichlorobenzene
CID 21282659
1-(azidomethyl)-2,3-difluorobenzene
CID 21282623
N-[8-(2-thiophen-2-ylethynyl)naphthalen-1-yl]benzamide
CID 154635937
6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174537571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene?
The IUPAC name of 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene (CID 135016893) is 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene is [N-]=[N+]=NCc1ccccc1C#Cc1cccs1.
What is the InChIKey of 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene?
The InChIKey is SYDLFRWQMSIGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S/c14-16-15-10-12-5-2-1-4-11(12)7-8-13-6-3-9-17-13/h1-6,9H,10H2.
What are the key properties of 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene?
2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene has a molecular weight of 239.30 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 135016893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).