4552-5729 Screening compound: methyl 4-(2-chlorophenyl)-5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-5729 Screening compound: methyl 4-(2-chlorophenyl)-5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-5729 Screening compound: methyl 4-(2-chlorophenyl)-5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5729
methyl 4-(2-chlorophenyl)-5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-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

4552-5729

Molecular Formula

C24H22ClN3O5S (C24 H22 ClN3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1NC(CSC(NC(C(C1c(cccc2)c2Cl)C(OC)=O)=O)=C1C#N)=O

InChI

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

InChI Key

CIRWYFGRXWSLRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03000336

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

3.759

Distribution Coefficient, logD

3.665

Water Solubility, LogSw

-3.97

Polar Surface Area

92.419

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

3.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

4552-5729 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 4552-5729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5729?
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What is the minimum amount of 4552-5729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5729
  • 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 4552-5729 available by request