2-Propionylthiophene

Details

• Internal ID: b944dae3-6626-430a-abfc-3a64f77442d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-thiophen-2-ylpropan-1-one
• SMILES (Canonical): CCC(=O)C1=CC=CS1
• SMILES (Isomeric): CCC(=O)C1=CC=CS1
• InChI: InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
• InChI Key: MFPZQZZWAMAHOY-UHFFFAOYSA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈OS
• Molecular Weight: 140.20 g/mol
• Exact Mass: 140.02958605 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Propionylthiophene
• 13679-75-9
• 1-(thiophen-2-yl)propan-1-one
• 1-(2-Thienyl)propan-1-one
• 2-Propanoylthiophene
• Ethyl 2-Thienyl Ketone
• 1-Propanone, 1-(2-thienyl)-
• 1-thiophen-2-ylpropan-1-one
• MFCD00005446
• Ethyl-2-thienylketone
• Thiophene, 2-propionyl
• 2-(1-propionyl)thiophene
• 43039-99-2
• 1-thien-2-ylpropan-1-one
• NY658TVP5M
• 1-thiophene-2-yl-propan-1-one
• NSC-76041
• ethyl thienyl ketone
• 1-(2-thienyl)propanone
• UNII-NY658TVP5M
• Propiothienone
• ETHYL-2-THIENYL KETONE
• 2-propionylthiophen
• NSC76041
• 2-propionyithiophene
• EINECS 237-182-8
• NSC 76041
• 1-2-thienyl-1-propanone
• 1 -(Thienyl)-1 -propanone
• BIDD:GT0341
• SCHEMBL1232758
• CHEMBL4453282
• MFPZQZZWAMAHOY-UHFFFAOYSA-
• DTXSID70159933
• CHEBI:173590
• 1-(thiophen-2-yl)-propan-1-one
• AMY39126
• Methyl-phosphonic aciddiMethyl ester
• 1-(2-Thienyl)-1-propanone, 9CI
• GEO-02301
• 1-(2-Thienyl)-1-propanone, 98%
• AKOS000120703
• AC-15717
• AS-59010
• SY031388
• CS-0152650
• FT-0605572
• P1097
• 1-(2-Thienyl)-1-propanone, >=97%, FG
• EN300-21029
• I10171
• A807136
• W-108249
• Q27285103
• F0001-0465
• InChI=1/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
• 213611-32-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8549	85.49%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5720	57.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9210	92.10%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.7438	74.38%
CYP2C9 substrate	-	0.7752	77.52%
CYP2D6 substrate	-	0.7816	78.16%
CYP3A4 inhibition	-	0.9419	94.19%
CYP2C9 inhibition	-	0.6257	62.57%
CYP2C19 inhibition	+	0.5862	58.62%
CYP2D6 inhibition	-	0.8545	85.45%
CYP1A2 inhibition	+	0.5739	57.39%
CYP2C8 inhibition	-	0.9089	90.89%
CYP inhibitory promiscuity	+	0.6979	69.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.4360	43.60%
Eye corrosion	+	0.8544	85.44%
Eye irritation	+	0.9889	98.89%
Skin irritation	+	0.6524	65.24%
Skin corrosion	-	0.8403	84.03%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7290	72.90%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6270	62.70%
skin sensitisation	+	0.8169	81.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7721	77.21%
Acute Oral Toxicity (c)	III	0.8581	85.81%
Estrogen receptor binding	-	0.9562	95.62%
Androgen receptor binding	-	0.8974	89.74%
Thyroid receptor binding	-	0.8927	89.27%
Glucocorticoid receptor binding	-	0.8239	82.39%
Aromatase binding	-	0.9001	90.01%
PPAR gamma	-	0.8411	84.11%
Honey bee toxicity	-	0.9935	99.35%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5175	51.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.31%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	82.87%	80.00%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.72%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 26179
• LOTUS: LTS0027564
• wikiData: Q27285103