5542-0197 Screening compound: 2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-methylphenyl)acetamide

5542-0197 Screening compound: 2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-methylphenyl)acetamide
5542-0197 Screening compound: 2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0197
2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-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

5542-0197

Molecular Formula

C28H24ClN3O3S (C28 H24 ClN3 O3 S)

Compound Name

2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-methylphenyl)acetamide

IUPAC name

2-({4-[4-(benzyloxy)phenyl]-3-cyano-6-oxo-1456-tetrahydropyridin-2-yl}sulfanyl)-N-(3-chloro-2-methylphenyl)acetamide

SMILES

Cc(c(NC(CSC(NC(CC1c(cc2)ccc2OCc2ccccc2)=O)=C1C#N)=O)ccc1)c1Cl

InChI

InChI=1S/C28H24ClN3O3S/c1-18-24(29)8-5-9-25(18)31-27(34)17-36-28-23(15-30)22(14-26(33)32-28)20-10-12-21(13-11-20)35-16-19-6-3-2-4-7-19/h2-13,22H,14,16-17H2,1H3,(H,31,34)(H,32,33)/t22-/m1/s1

InChI Key

ZTWNMUBXFFALHM-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03286455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.125

Distribution Coefficient, logD

5.069

Water Solubility, LogSw

-5.61

Polar Surface Area

70.595

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

5542-0197 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 5542-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0197?
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What is the minimum amount of 5542-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0197
  • 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 5542-0197 available by request