3-Acetylthiophene

Details

• Internal ID: 06e1e810-34fc-435a-b8d2-9b25d9843e99
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-thiophen-3-ylethanone
• SMILES (Canonical): CC(=O)C1=CSC=C1
• SMILES (Isomeric): CC(=O)C1=CSC=C1
• InChI: InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
• InChI Key: RNIDWJDZNNVFDY-UHFFFAOYSA-N
• Popularity: 59 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆OS
• Molecular Weight: 126.18 g/mol
• Exact Mass: 126.01393598 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 1468-83-3
• 1-(thiophen-3-yl)ethan-1-one
• Ethanone, 1-(3-thienyl)-
• 1-(thiophen-3-yl)ethanone
• Methyl 3-thienyl ketone
• 1-thiophen-3-ylethanone
• 1-(3-Thienyl)ethanone
• 3-acetyl-thiophene
• Ketone, methyl 3-thienyl
• 1-thien-3-ylethanone
• XB5SQX2RBW
• MFCD00005468
• 3-Acetyl thiophene
• Methyl-3-thienyl ketone
• 3-Acetothienone
• 3-Acetylthiopene
• EINECS 215-996-4
• UNII-XB5SQX2RBW
• 3-Acetylthiophene, 98%
• 1-(3-Thienyl)-Ethanone
• 1-thiophen-3-yl-ethanone
• 1-(3-Thienyl)ethanone #
• SCHEMBL10425
• 1-(3-thienyl)-1-ethanone
• BIDD:GT0041
• 1-(3-Thienyl)ethanone, 9CI
• 3-THIENYL METHYL KETONE
• RNIDWJDZNNVFDY-UHFFFAOYSA-
• DTXSID10163498
• CHEBI:179840
• GEO-00043
• AKOS005171624
• AC-4928
• AM84424
• CS-W007361
• HY-W007361
• PB17033
• PS-5487
• SY009376
• A1006
• FT-0614860
• EN300-60615
• A904927
• AI-942/40192066
• Q-200397
• W-108121
• F0001-0524
• Z513734012
• InChI=1/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8262	82.62%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6309	63.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9645	96.45%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9295	92.95%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9654	96.54%
CYP3A4 substrate	-	0.7396	73.96%
CYP2C9 substrate	+	0.6141	61.41%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.9701	97.01%
CYP2C9 inhibition	-	0.8443	84.43%
CYP2C19 inhibition	-	0.6323	63.23%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	-	0.5642	56.42%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	+	0.5490	54.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6717	67.17%
Carcinogenicity (trinary)	Warning	0.4009	40.09%
Eye corrosion	+	0.9571	95.71%
Eye irritation	+	0.9959	99.59%
Skin irritation	+	0.7635	76.35%
Skin corrosion	-	0.7710	77.10%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7887	78.87%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.7534	75.34%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4577	45.77%
Acute Oral Toxicity (c)	III	0.8602	86.02%
Estrogen receptor binding	-	0.9659	96.59%
Androgen receptor binding	-	0.9566	95.66%
Thyroid receptor binding	-	0.8639	86.39%
Glucocorticoid receptor binding	-	0.8803	88.03%
Aromatase binding	-	0.8845	88.45%
PPAR gamma	-	0.9440	94.40%
Honey bee toxicity	-	0.9659	96.59%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.5644	56.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.95%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 15116
• LOTUS: LTS0061119
• wikiData: Q72435882