Thiolutin

Details

• Internal ID: c6cfa833-3ff8-4392-acef-ce9a1c6a9d3d
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides > N-acetylarylamines
• IUPAC Name: N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)acetamide
• SMILES (Canonical): CC(=O)NC1=C2C(=CSS2)N(C1=O)C
• SMILES (Isomeric): CC(=O)NC1=C2C(=CSS2)N(C1=O)C
• InChI: InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)
• InChI Key: MHMRAFONCSQAIA-UHFFFAOYSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈N₂O₂S₂
• Molecular Weight: 228.30 g/mol
• Exact Mass: 228.00271985 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: -0.60

Synonyms

• 87-11-6
• Acetopyrrothin
• Acetopyrrothine
• NSC3927
• N-(4,5-dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)acetamide
• 3-Acetamido-5-methylpyrrolin-4-one(4,3-d)-1,2-dithiole
• NSC-3927
• Acetamide,N-(4,5-dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)-
• N-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo(4,3-b)pyrrol-6-yl)acetamide
• 02C005Q20B
• N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)acetamide
• 6-Acetamido-4-methyl-1,2-dithiolo(4,3-b)pyrrol-5(4H)-one
• N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}acetamide
• N-(4-methyl-5-oxo-4,5-dihydro-[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide
• 6-Acetamido-4-methyl-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one
• N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide
• NSC 3927
• BRN 0209485
• Farcinicine
• UNII-02C005Q20B
• N-Acetylpyrrothine
• THIOLUTIN [MI]
• 6-(Acetylamino)-4-methyl-1,2-dithiolo(4,3-b)pyrrol-5(4H)-one
• 1,2-DITHIOLO(4.3-b)PYRROL-5(4H)-ONE, 6-ACETAMIDO-4-METHYL-
• 1, 6-acetamido-4-methyl-
• CHEMBL507026
• SCHEMBL1718756
• DTXSID0040624
• CHEBI:156450
• BCP17046
• HY-N6712
• AKOS024456672
• WLN: T55 BNV FSSJ B1 DMV1
• NCGC00162456-01
• AS-72926
• NCI60_003708
• Farcinicin; Propiopyvothine; Acetopyrrothine
• CS-0029085
• FT-0675180
• 6-Acetamido-4-methyl-1,3-b]pyrrol-5[4H]-one
• N-(4,2-dithiolo[4,3-b]pyrrol-6-yl)acetamide
• 3-Acetamido-5-methylpyrrolin-4-one[4,2-dithiole
• Q7784674
• W-203989
• 6-(Acetylamino)-4-methyl-1,3-b]pyrrol-5[4H]-one
• N-(4-methyl-5-oxo-dithiolo[4,3-b]pyrrol-6-yl)acetamide
• 1,2-DITHIOLO(4,3-B)PYRROL-5(4H)-ONE, 6-ACETAMIDO-4-METHYL-
• 6-(ACETAMIDO)-4-METHYL-1,2-DITHIOLO(4,3-B)PYRROL-5(4H)-ONE
• Acetamide,5-dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)-
• Acetamide, N-(4,5-dihydro-4-methyl-5-oxo-1,2-dithiolo(4,3-b)pyrrol-6-yl)-
• N-(4-methyl-3-oxo-7,8-dithia-4-azabicyclo[3.3.0]octa-1,5-dien-2-yl)acetamide

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	93.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.58%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.51%	81.11%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.80%	93.24%
CHEMBL255	P29275	Adenosine A2b receptor	81.45%	98.59%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.71%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Juglans regia
• Juglans sigillata

Cross-Links

• PubChem: 6870
• LOTUS: LTS0180739
• wikiData: Q105244800