4552-5440 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

4552-5440 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
4552-5440 Screening compound: 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5440
2-{[3-cyano-4-(3-nitrophenyl)-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

4552-5440

Molecular Formula

C21H18N4O5S (C21 H18 N4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1NC(CSC(NC(CC1c2cc([N+]([O-])=O)ccc2)=O)=C1C#N)=O

InChI

InChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)23-20(27)12-31-21-18(11-22)17(10-19(26)24-21)13-3-2-4-15(9-13)25(28)29/h2-9,17H,10,12H2,1H3,(H,23,27)(H,24,26)/t17-/m1/s1

InChI Key

BKQOASODKKVHAC-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD04425656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.795

Distribution Coefficient, logD

2.739

Water Solubility, LogSw

-3.47

Polar Surface Area

104.990

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

4552-5440 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4552-5440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5440?
Check Price and Availability of 4552-5440, 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 4552-5440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5440
  • 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 4552-5440 available by request