5542-0088 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide

5542-0088 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
5542-0088 Screening compound: 2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0088
2-{[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-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

5542-0088

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-(3-methoxyphenyl)acetamide

IUPAC name

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

SMILES

COc1cccc(NC(CSC(NC(CC2c(cc3)ccc3F)=O)=C2C#N)=O)c1

InChI

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

InChI Key

ZSFQEMYAPJLOKR-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03663114

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

2.999

Distribution Coefficient, logD

2.943

Water Solubility, LogSw

-3.42

Polar Surface Area

71.609

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with 5542-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0088?
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What is the minimum amount of 5542-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0088
  • 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 5542-0088 available by request