4552-5164 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

4552-5164 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
4552-5164 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5164
N-(4-bromophenyl)-2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}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

4552-5164

Molecular Formula

C18H14BrN3O3S (C18 H14 BrN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

N#CC(C(CC(N1)=O)c2ccco2)=C1SCC(Nc(cc1)ccc1Br)=O

InChI

InChI=1S/C18H14BrN3O3S/c19-11-3-5-12(6-4-11)21-17(24)10-26-18-14(9-20)13(8-16(23)22-18)15-2-1-7-25-15/h1-7,13H,8,10H2,(H,21,24)(H,22,23)/t13-/m0/s1

InChI Key

XHDAHCMAUSPRCL-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD00366181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.011

Distribution Coefficient, logD

2.953

Water Solubility, LogSw

-3.38

Polar Surface Area

72.643

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-8.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4552-5164 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4552-5164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5164?
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What is the minimum amount of 4552-5164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5164
  • 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 4552-5164 available by request