4552-4201 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-4201 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-4201 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4201
methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

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

4552-4201

Molecular Formula

C24H22ClN3O5S (C24 H22 ClN3 O5 S)

Compound Name

methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

CCOc1ccc(C(C(C(OC)=O)C(N2)=O)C(C#N)=C2SCC(Nc2cccc(Cl)c2)=O)cc1

InChI

InChI=1S/C24H22ClN3O5S/c1-3-33-17-9-7-14(8-10-17)20-18(12-26)23(28-22(30)21(20)24(31)32-2)34-13-19(29)27-16-6-4-5-15(25)11-16/h4-11,20-21H,3,13H2,1-2H3,(H,27,29)(H,28,30)

InChI Key

NEIMBNCHOQELHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03298149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.97

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.930

Distribution Coefficient, logD

3.799

Water Solubility, LogSw

-4.49

Polar Surface Area

92.419

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

4552-4201 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 4552-4201 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4201?
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What is the minimum amount of 4552-4201 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4201
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4201
  • 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 4552-4201 available by request