8018-4780 Screening compound: ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8018-4780 Screening compound: ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8018-4780 Screening compound: ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-4780
ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8018-4780

Molecular Formula

C20H27N3O3S3 (C20 H27 N3 O3 S3)

Compound Name

ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nc(C)c(CCSC)[nH]2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H27N3O3S3/c1-4-26-19(25)17-13-7-5-6-8-15(13)29-18(17)23-16(24)11-28-20-21-12(2)14(22-20)9-10-27-3/h4-11H2,1-3H3,(H,21,22)(H,23,24)

InChI Key

PBUZLHWMDZKZAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04308201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.758

Distribution Coefficient, logD

1.733

Water Solubility, LogSw

-4.08

Polar Surface Area

63.739

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

6.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

8018-4780 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8018-4780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-4780?
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What is the minimum amount of 8018-4780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-4780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-4780
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8018-4780 available by request