6937-0227 Screening compound: 4-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-carboxylate

6937-0227 Screening compound: 4-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-carboxylate
6937-0227 Screening compound: 4-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6937-0227
4-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-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

6937-0227

Molecular Formula

C21H12BrClN2O3S2 (C21 H12 BrClN2 O3 S2)

Compound Name

4-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-carboxylate

IUPAC name

4-{[5-(3-bromophenyl)-134-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 3-chloro-1-benzothiophene-2-carboxylate

SMILES

O=C(c(sc1c2cccc1)c2Cl)OCC#CCSc1nnc(-c2cccc(Br)c2)o1

InChI

InChI=1S/C21H12BrClN2O3S2/c22-14-7-5-6-13(12-14)19-24-25-21(28-19)29-11-4-3-10-27-20(26)18-17(23)15-8-1-2-9-16(15)30-18/h1-2,5-9,12H,10-11H2

InChI Key

ISYXSHCBGPKUEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04394659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.398

Distribution Coefficient, logD

6.398

Water Solubility, LogSw

-6.65

Polar Surface Area

51.859

Acid Dissociation Constant (pKa)

24.39

Base Dissociation Constant (pKb)

-3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

6937-0227 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 6937-0227 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6937-0227?
Check Price and Availability of 6937-0227, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6937-0227 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6937-0227
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6937-0227
  • 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 6937-0227 available by request