J047-0016 Screening compound: methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

J047-0016 Screening compound: methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
J047-0016 Screening compound: methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0016
methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

J047-0016

Molecular Formula

C21H18N4O4S (C21 H18 N4 O4 S)

Compound Name

methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 2-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

Cn1c(SCC(Nc(cccc2)c2C(OC)=O)=O)nnc1-c1cc(cccc2)c2o1

InChI

InChI=1S/C21H18N4O4S/c1-25-19(17-11-13-7-3-6-10-16(13)29-17)23-24-21(25)30-12-18(26)22-15-9-5-4-8-14(15)20(27)28-2/h3-11H,12H2,1-2H3,(H,22,26)

InChI Key

LKJGULGYXDTZAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476193

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.575

Distribution Coefficient, logD

3.561

Water Solubility, LogSw

-3.73

Polar Surface Area

76.969

Acid Dissociation Constant (pKa)

8.89

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

J047-0016 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J047-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0016?
Check Price and Availability of J047-0016, 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 J047-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0016
  • 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 J047-0016 available by request