J087-0517 Screening compound: 3-(4-benzylpiperazino)-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

J087-0517 Screening compound: 3-(4-benzylpiperazino)-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide
J087-0517 Screening compound: 3-(4-benzylpiperazino)-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0517
3-(4-benzylpiperazino)-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

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

J087-0517

Molecular Formula

C26H24FN3O3S (C26 H24 FN3 O3 S)

Compound Name

3-(4-benzylpiperazino)-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

IUPAC name

3-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)-11-dioxo-1lambda6-benzothiophene-2-carboxamide

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2N1CCN(Cc2ccccc2)CC1)Nc(cc1)ccc1F

InChI

InChI=1S/C26H24FN3O3S/c27-20-10-12-21(13-11-20)28-26(31)25-24(22-8-4-5-9-23(22)34(25,32)33)30-16-14-29(15-17-30)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,28,31)

InChI Key

BFEUYDPHPHUCRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.702

Distribution Coefficient, logD

3.693

Water Solubility, LogSw

-4.09

Polar Surface Area

59.508

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

5.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

J087-0517 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J087-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0517?
Check Price and Availability of J087-0517, 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 J087-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0517
  • 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 J087-0517 available by request