5542-0091 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

5542-0091 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
5542-0091 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0091
2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)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

5542-0091

Molecular Formula

C21H18FN3O3S (C21 H18 FN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1NC(CSC(NC(CC1c(cc2)ccc2F)=O)=C1C#N)=O

InChI

InChI=1S/C21H18FN3O3S/c1-28-16-8-6-15(7-9-16)24-20(27)12-29-21-18(11-23)17(10-19(26)25-21)13-2-4-14(22)5-3-13/h2-9,17H,10,12H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1

InChI Key

HKEKIIKBCNOPSH-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03667651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.915

Distribution Coefficient, logD

2.859

Water Solubility, LogSw

-3.55

Polar Surface Area

71.609

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

3.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

5542-0091 in Drug Discovery

Included in Screening Libraries

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5542-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0091?
Check Price and Availability of 5542-0091, 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 5542-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0091
  • 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 5542-0091 available by request