2-Thiophenecarboxaldehyde

Details

• Internal ID: 237b170d-f824-44ee-9eba-4c01d8d0ae91
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: thiophene-2-carbaldehyde
• InChI: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
• InChI Key: CNUDBTRUORMMPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄OS
• Molecular Weight: 112.15 g/mol
• Exact Mass: 111.99828592 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-Thiophenecarboxaldehyde
• 98-03-3
• 2-Thenaldehyde
• Thiophene-2-aldehyde
• Thiophene-2-carboxaldehyde
• 2-Thiophenealdehyde
• 2-Thienylaldehyde
• 2-FORMYLTHIOPHENE
• 2-Thienylcarboxaldehyde
• 2-Thienaldehyde
• 2-Thiophenecarbaldehyde
• formylthiophene
• Thenaldehyde
• alpha-Formylthiophene
• 2-Thiophene carboxaldehyde
• 2-Thiophenaldehyde
• .alpha.-Formylthiophene
• alpha-Thiophenecarboxaldehyde
• 2-thiophencarboxaldehyde
• 2-thienal
• NSC 2162
• .alpha.-Thiophenecarboxaldehyde
• thiophenecarboxaldehyde
• thiophen-2-carbaldehyde
• MFCD00005429
• 2-Carboxaldehyde-thiophene
• 2-thiophene carboxyaldehyde
• CHEMBL328441
• CHEBI:87301
• 2-thiophene carbaldehyde
• EINECS 202-629-8
• thiophenaldehyde
• a-Thenaldehyde
• thiophenealdehyde
• AI3-16611
• thien-2-aldehyde
• 2-formyl-thiophene
• thiophen-2-aldehyde
• 2-thiophene aldehyde
• 2-thiophene-aldehyde
• thien-2-carbaldehyde
• THIOFURFURAL
• 2-thiophencarbaldehyde
• 2-Thiophenic aldehyde
• alpha -formylthiophene
• thiophene carboxaldehyde
• thiophen 2-carbaldehyde
• thiophen-2 carbaldehyde
• Thiophenecarbox-aldehyde
• thiophene 2-carbaldehyde
• 2-FORMYLTHIOFURAN
• Pyrantel impurity C CRS
• thiophen-2-carboxaldehyde
• thiophene-o-carboxaldehyde
• 2-thiophene-carboxaldehyde
• thiopbene-2-carboxaldehyde
• IW05BB9XBM
• WLN: T5SJ BVH
• EC 202-629-8
• 2-THIENYLCARBALDEHYDE
• SCHEMBL31206
• alpha -thiophenecarboxaldehyde
• BIDD:GT0227
• .ALPHA.-THIOPHENALDEHYDE
• 2-THIOFURANCARBOXALDEHYDE
• 2-Thiophenecarboxaldehyde, 98%
• DTXSID7052656
• NSC2162
• NSC-2162
• AC8106
• BDBM50071926
• AKOS000119051
• AC-4923
• CS-W013657
• HY-W012941
• PS-9245
• THIOPHENEALDEHYDE [USP IMPURITY]
• BP-10496
• SY001071
• AM20120394
• FT-0613442
• T0725
• EN300-18990
• 2-Thiophenecarboxaldehyde, (stabilized with HQ)
• A845794
• PYRANTEL EMBONATE IMPURITY C [EP IMPURITY]
• W-100098
• W-204260
• Q27159509
• F2190-0580
• InChI=1/C5H4OS/c6-4-5-2-1-3-7-5/h1-4
• Z104472120
• 1H-PYRROLE, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-[TRIS(1-METHYLETHYL)SILYL]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9245	92.45%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4939	49.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9429	94.29%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9950	99.50%
CYP3A4 substrate	-	0.7818	78.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.9690	96.90%
CYP2C9 inhibition	-	0.8186	81.86%
CYP2C19 inhibition	-	0.5789	57.89%
CYP2D6 inhibition	-	0.8333	83.33%
CYP1A2 inhibition	-	0.6184	61.84%
CYP2C8 inhibition	-	0.9805	98.05%
CYP inhibitory promiscuity	+	0.5267	52.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6417	64.17%
Carcinogenicity (trinary)	Non-required	0.4117	41.17%
Eye corrosion	+	0.9840	98.40%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8171	81.71%
Skin corrosion	-	0.6019	60.19%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8467	84.67%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.8329	83.29%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8365	83.65%
Estrogen receptor binding	-	0.9312	93.12%
Androgen receptor binding	-	0.9406	94.06%
Thyroid receptor binding	-	0.8181	81.81%
Glucocorticoid receptor binding	-	0.8851	88.51%
Aromatase binding	-	0.8711	87.11%
PPAR gamma	-	0.8207	82.07%
Honey bee toxicity	-	0.9617	96.17%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.7268	72.68%

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	93.81%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.88%	93.40%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.97%	98.11%

Plants that contains it

• Capparis spinosa
• Coffea arabica

Cross-Links

• PubChem: 7364
• LOTUS: LTS0105737
• wikiData: Q27159509