4552-5442 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

4552-5442 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
4552-5442 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5442
2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)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

4552-5442

Molecular Formula

C20H15FN4O4S (C20 H15 FN4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

N#CC(C(CC(N1)=O)c2cc([N+]([O-])=O)ccc2)=C1SCC(Nc(cc1)ccc1F)=O

InChI

InChI=1S/C20H15FN4O4S/c21-13-4-6-14(7-5-13)23-19(27)11-30-20-17(10-22)16(9-18(26)24-20)12-2-1-3-15(8-12)25(28)29/h1-8,16H,9,11H2,(H,23,27)(H,24,26)/t16-/m1/s1

InChI Key

WGCGVXONQOTFFN-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD04425657

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.841

Distribution Coefficient, logD

2.786

Water Solubility, LogSw

-3.41

Polar Surface Area

97.446

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

References: we are preparing a list of scientific research reports with 4552-5442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5442?
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What is the minimum amount of 4552-5442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5442
  • 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 4552-5442 available by request