2,5-Thiophenedicarboxaldehyde

Details

• Internal ID: 41b8b0cb-b339-4406-b81e-cda4d75066b2
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: thiophene-2,5-dicarbaldehyde
• SMILES (Canonical): C1=C(SC(=C1)C=O)C=O
• SMILES (Isomeric): C1=C(SC(=C1)C=O)C=O
• InChI: InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H
• InChI Key: OTMRXENQDSQACG-UHFFFAOYSA-N
• Popularity: 64 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₄O₂S
• Molecular Weight: 140.16 g/mol
• Exact Mass: 139.99320054 g/mol
• Topological Polar Surface Area (TPSA): 62.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Thiophene-2,5-dicarbaldehyde
• 932-95-6
• Thiophene-2,5-dicarboxaldehyde
• 2,5-Diformylthiophene
• 2,5-Thiophenedicarbaldehyde
• 2,5-Thiophenedial
• 2,5-Diformylthiophen
• BIDD:GT0835
• SCHEMBL178830
• 2,5-thiophene dicarboxaldehyde
• CHEMBL2229528
• DTXSID50343151
• BCP27894
• 2,5-Thiophenedicarboxaldehyde, 99%
• MFCD00216592
• AKOS015855708
• 2,5-THIOPHENENEDICARBOXALDEHYDE
• AC-5193
• CS-W016463
• AS-38473
• AM20080613
• FT-0600251
• EN300-624191
• A844510
• InChI=1/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8874	88.74%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6411	64.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9541	95.41%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9437	94.37%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9956	99.56%
CYP3A4 substrate	-	0.8090	80.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.8186	81.86%
CYP2C19 inhibition	-	0.6857	68.57%
CYP2D6 inhibition	-	0.8508	85.08%
CYP1A2 inhibition	-	0.7730	77.30%
CYP2C8 inhibition	-	0.9879	98.79%
CYP inhibitory promiscuity	-	0.6869	68.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6560	65.60%
Carcinogenicity (trinary)	Non-required	0.5191	51.91%
Eye corrosion	+	0.9658	96.58%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.7568	75.68%
Skin corrosion	+	0.5369	53.69%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8218	82.18%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.7877	78.77%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6254	62.54%
Acute Oral Toxicity (c)	III	0.7518	75.18%
Estrogen receptor binding	-	0.9475	94.75%
Androgen receptor binding	-	0.8709	87.09%
Thyroid receptor binding	-	0.8028	80.28%
Glucocorticoid receptor binding	-	0.9182	91.82%
Aromatase binding	-	0.7944	79.44%
PPAR gamma	-	0.8502	85.02%
Honey bee toxicity	-	0.9481	94.81%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7690	76.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.58%	93.40%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	83.25%	95.42%
CHEMBL1951	P21397	Monoamine oxidase A	82.31%	91.49%

Plants that contains it

• Capparis spinosa

Cross-Links

• PubChem: 587784
• LOTUS: LTS0212049
• wikiData: Q72508839