4296-0398 Screening compound: ethyl 5-cyano-4-(2-methoxyphenyl)-6-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4296-0398 Screening compound: ethyl 5-cyano-4-(2-methoxyphenyl)-6-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4296-0398 Screening compound: ethyl 5-cyano-4-(2-methoxyphenyl)-6-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0398
ethyl 5-cyano-4-(2-methoxyphenyl)-6-({[(3-methoxyphenyl)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

4296-0398

Molecular Formula

C25H25N3O6S (C25 H25 N3 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C(c(cccc1)c1OC)C(C#N)=C(N1)SCC(Nc2cc(OC)ccc2)=O)C1=O)=O

InChI

InChI=1S/C25H25N3O6S/c1-4-34-25(31)22-21(17-10-5-6-11-19(17)33-3)18(13-26)24(28-23(22)30)35-14-20(29)27-15-8-7-9-16(12-15)32-2/h5-12,21-22H,4,14H2,1-3H3,(H,27,29)(H,28,30)

InChI Key

MHBBKYYPBBRVQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05033442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.417

Distribution Coefficient, logD

3.285

Water Solubility, LogSw

-3.79

Polar Surface Area

100.050

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-0.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

4296-0398 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 4296-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0398?
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What is the minimum amount of 4296-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0398
  • 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 4296-0398 available by request