J087-0574 Screening compound: 3-(ethylanilino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

J087-0574 Screening compound: 3-(ethylanilino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione
J087-0574 Screening compound: 3-(ethylanilino)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0574
3-(ethylanilino)-2-(morpholinocarbonyl)-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

J087-0574

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCN(C(c1c2cccc1)=C(C(N1CCOCC1)=O)S2(=O)=O)c1ccccc1

InChI

InChI=1S/C21H22N2O4S/c1-2-23(16-8-4-3-5-9-16)19-17-10-6-7-11-18(17)28(25,26)20(19)21(24)22-12-14-27-15-13-22/h3-11H,2,12-15H2,1H3

InChI Key

NOBNZEGFVIGOQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14279735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.464

Distribution Coefficient, logD

2.464

Water Solubility, LogSw

-2.82

Polar Surface Area

56.132

Acid Dissociation Constant (pKa)

29.01

Base Dissociation Constant (pKb)

-2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J087-0574 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 J087-0574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0574?
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What is the minimum amount of J087-0574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0574
  • 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 J087-0574 available by request