J087-0470 Screening compound: 3-[2-(acetylamino)-5-methoxyanilino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

J087-0470 Screening compound: 3-[2-(acetylamino)-5-methoxyanilino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide
J087-0470 Screening compound: 3-[2-(acetylamino)-5-methoxyanilino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0470
3-[2-(acetylamino)-5-methoxyanilino]-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

J087-0470

Molecular Formula

C24H20FN3O5S (C24 H20 FN3 O5 S)

Compound Name

3-[2-(acetylamino)-5-methoxyanilino]-N~2~-(4-fluorophenyl)-1,1-dioxo-1H-1-benzothiophene-2-carboxamide

IUPAC name

3-[(2-acetamido-5-methoxyphenyl)amino]-N-(4-fluorophenyl)-11-dioxo-1lambda6-benzothiophene-2-carboxamide

SMILES

CC(Nc(ccc(OC)c1)c1NC(c1c2cccc1)=C(C(Nc(cc1)ccc1F)=O)S2(=O)=O)=O

InChI

InChI=1S/C24H20FN3O5S/c1-14(29)26-19-12-11-17(33-2)13-20(19)28-22-18-5-3-4-6-21(18)34(31,32)23(22)24(30)27-16-9-7-15(25)8-10-16/h3-13,28H,1-2H3,(H,26,29)(H,27,30)

InChI Key

FWUOKKDVYIYLHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.582

Distribution Coefficient, logD

-0.964

Water Solubility, LogSw

-3.36

Polar Surface Area

91.118

Acid Dissociation Constant (pKa)

3.85

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

J087-0470 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 J087-0470 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0470?
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What is the minimum amount of J087-0470 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0470
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0470
  • 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 J087-0470 available by request