J087-0644 Screening compound: 2-(morpholinocarbonyl)-3-(1-pyrrolidinyl)-1H-1-benzothiophene-1,1-dione

J087-0644 Screening compound: 2-(morpholinocarbonyl)-3-(1-pyrrolidinyl)-1H-1-benzothiophene-1,1-dione
J087-0644 Screening compound: 2-(morpholinocarbonyl)-3-(1-pyrrolidinyl)-1H-1-benzothiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0644
2-(morpholinocarbonyl)-3-(1-pyrrolidinyl)-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

J087-0644

Molecular Formula

C17H20N2O4S (C17 H20 N2 O4 S)

Compound Name

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

IUPAC name

2-(morpholine-4-carbonyl)-3-(pyrrolidin-1-yl)-1lambda6-benzothiophene-11-dione

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2N1CCCC1)N1CCOCC1

InChI

InChI=1S/C17H20N2O4S/c20-17(19-9-11-23-12-10-19)16-15(18-7-3-4-8-18)13-5-1-2-6-14(13)24(16,21)22/h1-2,5-6H,3-4,7-12H2

InChI Key

BJVJJROKPIZSRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15080344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.258

Distribution Coefficient, logD

1.258

Water Solubility, LogSw

-2.19

Polar Surface Area

57.799

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

J087-0644 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 J087-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0644?
Check Price and Availability of J087-0644, 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 J087-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0644
  • 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 J087-0644 available by request