J087-0525 Screening compound: 3-[(1,3-benzodioxol-5-ylmethyl)amino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

J087-0525 Screening compound: 3-[(1,3-benzodioxol-5-ylmethyl)amino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide
J087-0525 Screening compound: 3-[(1,3-benzodioxol-5-ylmethyl)amino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0525
3-[(1,3-benzodioxol-5-ylmethyl)amino]-N~2~-(4-fluorophenyl)-1,1-dioxo-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

J087-0525

Molecular Formula

C23H17FN2O5S (C23 H17 FN2 O5 S)

Compound Name

3-[(1,3-benzodioxol-5-ylmethyl)amino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

IUPAC name

3-{[(2H-13-benzodioxol-5-yl)methyl]amino}-N-(4-fluorophenyl)-11-dioxo-1lambda6-benzothiophene-2-carboxamide

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2NCc(cc1)cc2c1OCO2)Nc(cc1)ccc1F

InChI

InChI=1S/C23H17FN2O5S/c24-15-6-8-16(9-7-15)26-23(27)22-21(17-3-1-2-4-20(17)32(22,28)29)25-12-14-5-10-18-19(11-14)31-13-30-18/h1-11,25H,12-13H2,(H,26,27)

InChI Key

VORHIHJCXSGPND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476452

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.115

Distribution Coefficient, logD

3.114

Water Solubility, LogSw

-3.68

Polar Surface Area

80.146

Acid Dissociation Constant (pKa)

10.20

Base Dissociation Constant (pKb)

-0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

J087-0525 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 J087-0525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0525?
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What is the minimum amount of J087-0525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0525
  • 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 J087-0525 available by request