4552-5435 Screening compound: N-(2-chlorophenyl)-2-{[3-cyano-4-(2,3-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

4552-5435 Screening compound: N-(2-chlorophenyl)-2-{[3-cyano-4-(2,3-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
4552-5435 Screening compound: N-(2-chlorophenyl)-2-{[3-cyano-4-(2,3-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5435
N-(2-chlorophenyl)-2-{[3-cyano-4-(2,3-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}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

4552-5435

Molecular Formula

C22H20ClN3O4S (C22 H20 ClN3 O4 S)

Compound Name

N-(2-chlorophenyl)-2-{[3-cyano-4-(2,3-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

IUPAC name

N-(2-chlorophenyl)-2-{[3-cyano-4-(23-dimethoxyphenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetamide

SMILES

COc1cccc(C(CC(N2)=O)C(C#N)=C2SCC(Nc(cccc2)c2Cl)=O)c1OC

InChI

InChI=1S/C22H20ClN3O4S/c1-29-18-9-5-6-13(21(18)30-2)14-10-19(27)26-22(15(14)11-24)31-12-20(28)25-17-8-4-3-7-16(17)23/h3-9,14H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t14-/m1/s1

InChI Key

STGAXICMKKFHBC-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03667181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.94

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.893

Distribution Coefficient, logD

2.838

Water Solubility, LogSw

-3.42

Polar Surface Area

78.715

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

4552-5435 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4552-5435 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5435?
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What is the minimum amount of 4552-5435 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5435
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5435
  • 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 4552-5435 available by request