5-[5-(2-Thienyl)-2-thienyl]thiophene-2-carbaldehyde

Details

• Internal ID: 42095a49-97f6-4777-8f41-95df40e35319
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde
• SMILES (Canonical): C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C=O
• SMILES (Isomeric): C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C=O
• InChI: InChI=1S/C13H8OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-8H
• InChI Key: PMPDDPJYARBNGV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈OS₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 275.97372840 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.20

Synonyms

• [2,2':5',2''-terthiophene]-5-carbaldehyde
• 5-[5-(2-THIENYL)-2-THIENYL]THIOPHENE-2-CARBALDEHYDE
• 2,2':5',2''-Terthiophene-5-carboxaldehyde
• 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde
• 2-Formyl-alpha-terthienyl
• 2-Formyl-alpha-terthiophene
• 5-Formyl-2,2':5',2''-terthiophene
• (2,2':5',2''-Terthiophene)-5-carboxaldehyde
• CHEMBL91933
• C13H8OS3
• .alpha.-T CHO deriv.
• SCHEMBL498654
• DTXSID00223651
• BDBM50035702
• MFCD00115181
• 5-formyl-2,2':5',2"-terthiophene
• AKOS015856727
• AS-2779
• SB67005
• 2,2':5',2"-Terthiophene-5-carboxaldehyde
• CS-0156739
• FT-0636445
• T1805
• A837827
• 5-{[2,2'-bithiophene]-5-yl}thiophene-2-carbaldehyde
• 5-(5-(2-thienyl)-2-thienyl)thiophene-2-carboxaldehyde
• 2-Thiophenecarbaldehyde, 5-[5-(thien-2-yl)thien-2-yl]-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL284	P27487	Dipeptidyl peptidase IV	890 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.50%	98.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.05%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.60%	93.40%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.89%	95.42%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.70%	85.94%
CHEMBL3891	P07384	Calpain 1	80.85%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 454742
• LOTUS: LTS0133432
• wikiData: Q83102123