J087-0536 Screening compound: N~2~-(4-fluorophenyl)-1,1-dioxo-3-(propylamino)-1H-1-benzothiophene-2-carboxamide

J087-0536 Screening compound: N~2~-(4-fluorophenyl)-1,1-dioxo-3-(propylamino)-1H-1-benzothiophene-2-carboxamide
J087-0536 Screening compound: N~2~-(4-fluorophenyl)-1,1-dioxo-3-(propylamino)-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0536
N~2~-(4-fluorophenyl)-1,1-dioxo-3-(propylamino)-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

J087-0536

Molecular Formula

C18H17FN2O3S (C18 H17 FN2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCNC(c1c2cccc1)=C(C(Nc(cc1)ccc1F)=O)S2(=O)=O

InChI

InChI=1S/C18H17FN2O3S/c1-2-11-20-16-14-5-3-4-6-15(14)25(23,24)17(16)18(22)21-13-9-7-12(19)8-10-13/h3-10,20H,2,11H2,1H3,(H,21,22)

InChI Key

UPEJOZUHMMIIEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.599

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-3.42

Polar Surface Area

63.143

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

-0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

J087-0536 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J087-0536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0536?
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What is the minimum amount of J087-0536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0536
  • 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 J087-0536 available by request