J047-0072 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide

J047-0072 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide
J047-0072 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0072
2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide

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

J047-0072

Molecular Formula

C21H19ClN4O2S (C21 H19 ClN4 O2 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}-N-(4-chloro-3-methylphenyl)acetamide

SMILES

CCn1c(SCC(Nc(cc2)cc(C)c2Cl)=O)nnc1-c1cc(cccc2)c2o1

InChI

InChI=1S/C21H19ClN4O2S/c1-3-26-20(18-11-14-6-4-5-7-17(14)28-18)24-25-21(26)29-12-19(27)23-15-8-9-16(22)13(2)10-15/h4-11H,3,12H2,1-2H3,(H,23,27)

InChI Key

IVDWDUWUDPVGFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09216126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.696

Distribution Coefficient, logD

5.695

Water Solubility, LogSw

-6.04

Polar Surface Area

55.408

Acid Dissociation Constant (pKa)

11.18

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J047-0072 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • 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 J047-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0072?
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What is the minimum amount of J047-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0072
  • 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 J047-0072 available by request