5867-4063 Screening compound: ethyl 2-[2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

5867-4063 Screening compound: ethyl 2-[2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
5867-4063 Screening compound: ethyl 2-[2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-4063
ethyl 2-[2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-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

5867-4063

Molecular Formula

C23H22N4O3S3 (C23 H22 N4 O3 S3)

Compound Name

ethyl 2-[2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({5-phenyl-[124]triazolo[34-b][13]thiazol-3-yl}sulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc3scc(-c4ccccc4)n23)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C23H22N4O3S3/c1-2-30-21(29)19-15-10-6-7-11-17(15)33-20(19)24-18(28)13-32-23-26-25-22-27(23)16(12-31-22)14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,24,28)

InChI Key

DROSWJWERYVJOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03994023

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.104

Distribution Coefficient, logD

3.079

Water Solubility, LogSw

-4.92

Polar Surface Area

65.404

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

0.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

5867-4063 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5867-4063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5867-4063?
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What is the minimum amount of 5867-4063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-4063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-4063
  • 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 5867-4063 available by request