(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol

Details

• Internal ID: 27deb866-6e76-4630-bdb9-58030a3caed0
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol
• SMILES (Canonical): C1=CSC(=C1)C2=CC=C(S2)C#CC(CCl)O
• SMILES (Isomeric): C1=CSC(=C1)C2=CC=C(S2)C#C[C@@H](CCl)O
• InChI: InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1
• InChI Key: GFYWABYZRGXGNU-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₉ClOS₂
• Molecular Weight: 268.80 g/mol
• Exact Mass: 267.9783349 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 3.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.55%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.13%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.21%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.57%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.51%	95.93%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.23%	93.81%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.21%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.03%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Pterocaulon virgatum

Cross-Links

• PubChem: 162853513
• LOTUS: LTS0135624
• wikiData: Q105007903