4552-5515 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide

4552-5515 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide
4552-5515 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5515
2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-phenoxyphenyl)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

4552-5515

Molecular Formula

C26H20FN3O3S (C26 H20 FN3 O3 S)

Compound Name

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

IUPAC name

2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide

SMILES

N#CC(C(CC(N1)=O)c(cc2)ccc2F)=C1SCC(Nc(cc1)ccc1Oc1ccccc1)=O

InChI

InChI=1S/C26H20FN3O3S/c27-18-8-6-17(7-9-18)22-14-24(31)30-26(23(22)15-28)34-16-25(32)29-19-10-12-21(13-11-19)33-20-4-2-1-3-5-20/h1-13,22H,14,16H2,(H,29,32)(H,30,31)/t22-/m1/s1

InChI Key

NLNGZDUOIIOUMT-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02999609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.622

Distribution Coefficient, logD

4.567

Water Solubility, LogSw

-4.59

Polar Surface Area

70.813

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

4552-5515 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 4552-5515 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5515?
Check Price and Availability of 4552-5515, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4552-5515 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5515
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5515
  • 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 4552-5515 available by request