J087-0558 Screening compound: 2-(morpholinocarbonyl)-3-(phenethylamino)-1H-1-benzothiophene-1,1-dione

J087-0558 Screening compound: 2-(morpholinocarbonyl)-3-(phenethylamino)-1H-1-benzothiophene-1,1-dione
J087-0558 Screening compound: 2-(morpholinocarbonyl)-3-(phenethylamino)-1H-1-benzothiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0558
2-(morpholinocarbonyl)-3-(phenethylamino)-1H-1-benzothiophene-1,1-dione

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

J087-0558

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

2-(morpholinocarbonyl)-3-(phenethylamino)-1H-1-benzothiophene-1,1-dione

IUPAC name

2-(morpholine-4-carbonyl)-3-[(2-phenylethyl)amino]-1lambda6-benzothiophene-11-dione

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2NCCc1ccccc1)N1CCOCC1

InChI

InChI=1S/C21H22N2O4S/c24-21(23-12-14-27-15-13-23)20-19(22-11-10-16-6-2-1-3-7-16)17-8-4-5-9-18(17)28(20,25)26/h1-9,22H,10-15H2

InChI Key

SFXNWDNQHPMATM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476414

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

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

1.457

Distribution Coefficient, logD

1.426

Water Solubility, LogSw

-2.34

Polar Surface Area

64.337

Acid Dissociation Constant (pKa)

8.53

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J087-0558 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J087-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0558?
Check Price and Availability of J087-0558, 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 J087-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0558
  • 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 J087-0558 available by request