2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline

C25H19NS — CID 56650488

IUPAC2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
SMILESCCCC#Cc1ccccc1C#Cc1sccc1C#Cc1ccccc1N
InChIInChI=1S/C25H19NS/c1-2-3-4-9-20-10-5-6-11-21(20)16-17-25-23(18-19-27-25)15-14-22-12-7-8-13-24(22)26/h5-8,10-13,18-19H,2-3,26H2,1H3
InChIKeyHQYDIQRUECDVMY-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.28
Rot. Bonds1

About 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline

2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline (PubChem CID 56650488) has the molecular formula C25H19NS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline.

Molecular Properties

Compound Name2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
PubChem CID56650488
Molecular FormulaC25H19NS
Molecular Weight365.50 g/mol
Exact Mass365.12
IUPAC Name2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
SMILESCCCC#Cc1ccccc1C#Cc1sccc1C#Cc1ccccc1N
InChIInChI=1S/C25H19NS/c1-2-3-4-9-20-10-5-6-11-21(20)16-17-25-23(18-19-27-25)15-14-22-12-7-8-13-24(22)26/h5-8,10-13,18-19H,2-3,26H2,1H3
InChIKeyHQYDIQRUECDVMY-UHFFFAOYSA-N
XLogP5.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline 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

5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
CID 56651169
2-[7-(2-aminophenyl)hepta-1,6-diynyl]aniline
CID 10802293
4-methyl-2-pent-1-ynylaniline
CID 123287058
2-(2-hept-1-ynylthiophen-3-yl)ethynyl-trimethylsilane
CID 66657413
2-pent-1-ynylbenzoic acid
CID 10419975
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
3-pent-1-ynyl-2-thiophen-2-yl-1H-pyrrole
CID 123460862
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline?
The IUPAC name of 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline (CID 56650488) is 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline.
What is the SMILES notation for 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline?
The canonical SMILES for 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline is CCCC#Cc1ccccc1C#Cc1sccc1C#Cc1ccccc1N.
What is the InChIKey of 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline?
The InChIKey is HQYDIQRUECDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NS/c1-2-3-4-9-20-10-5-6-11-21(20)16-17-25-23(18-19-27-25)15-14-22-12-7-8-13-24(22)26/h5-8,10-13,18-19H,2-3,26H2,1H3.
What are the key properties of 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline?
2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline has a molecular weight of 365.50 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline is sourced from PubChem (CID 56650488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).