J087-0081 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,1-dioxo-N~2~-phenyl-1H-1-benzothiophene-2-carboxamide

J087-0081 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,1-dioxo-N~2~-phenyl-1H-1-benzothiophene-2-carboxamide
J087-0081 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,1-dioxo-N~2~-phenyl-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0081
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,1-dioxo-N~2~-phenyl-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

J087-0081

Molecular Formula

C23H18N2O5S (C23 H18 N2 O5 S)

Compound Name

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,1-dioxo-N~2~-phenyl-1H-1-benzothiophene-2-carboxamide

IUPAC name

3-[(23-dihydro-14-benzodioxin-6-yl)amino]-11-dioxo-N-phenyl-1lambda6-benzothiophene-2-carboxamide

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2Nc(cc1)cc2c1OCCO2)Nc1ccccc1

InChI

InChI=1S/C23H18N2O5S/c26-23(25-15-6-2-1-3-7-15)22-21(17-8-4-5-9-20(17)31(22,27)28)24-16-10-11-18-19(14-16)30-13-12-29-18/h1-11,14,24H,12-13H2,(H,25,26)

InChI Key

ABUZJZJJUXXVPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09218105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.390

Distribution Coefficient, logD

1.796

Water Solubility, LogSw

-3.23

Polar Surface Area

77.531

Acid Dissociation Constant (pKa)

6.93

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

J087-0081 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J087-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0081?
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What is the minimum amount of J087-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0081
  • 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 J087-0081 available by request