4552-4247 Screening compound: methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-4247 Screening compound: methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-4247 Screening compound: methyl 6-{[(benzylcarbamoyl)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 4552-4247
methyl 6-{[(benzylcarbamoyl)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

4552-4247

Molecular Formula

C25H25N3O5S (C25 H25 N3 O5 S)

Compound Name

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

IUPAC name

methyl 6-{[(benzylcarbamoyl)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(NCc2ccccc2)=O)cc1

InChI

InChI=1S/C25H25N3O5S/c1-3-33-18-11-9-17(10-12-18)21-19(13-26)24(28-23(30)22(21)25(31)32-2)34-15-20(29)27-14-16-7-5-4-6-8-16/h4-12,21-22H,3,14-15H2,1-2H3,(H,27,29)(H,28,30)

InChI Key

UUPWDGQHMOEESI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287302

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.858

Distribution Coefficient, logD

2.727

Water Solubility, LogSw

-3.43

Polar Surface Area

93.741

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-2.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

4552-4247 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 4552-4247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4247?
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What is the minimum amount of 4552-4247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4247
  • 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 4552-4247 available by request