5,6-Dimethoxy-2-methyl-1-benzothiophene-4,7-dione

Details

• Internal ID: 8dade215-71c7-428d-a69f-71b634a30572
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 5,6-dimethoxy-2-methyl-1-benzothiophene-4,7-dione
• SMILES (Canonical): CC1=CC2=C(S1)C(=O)C(=C(C2=O)OC)OC
• SMILES (Isomeric): CC1=CC2=C(S1)C(=O)C(=C(C2=O)OC)OC
• InChI: InChI=1S/C11H10O4S/c1-5-4-6-7(12)9(14-2)10(15-3)8(13)11(6)16-5/h4H,1-3H3
• InChI Key: JWOLCZTYVIHJAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄S
• Molecular Weight: 238.26 g/mol
• Exact Mass: 238.02997997 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 2.20

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
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.33%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.89%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.75%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.66%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.90%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.45%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.77%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101805514
• LOTUS: LTS0125270
• wikiData: Q105136253