5999-4658 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(2-fluorophenoxy)propanamide

5999-4658 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(2-fluorophenoxy)propanamide
5999-4658 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(2-fluorophenoxy)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5999-4658
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(2-fluorophenoxy)propanamide

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

5999-4658

Molecular Formula

C13H16FNO4S (C13 H16 FNO4 S)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(2-fluorophenoxy)propanamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(2-fluorophenoxy)propanamide

SMILES

CC(C(NC(CC1)CS1(=O)=O)=O)Oc(cccc1)c1F

InChI

InChI=1S/C13H16FNO4S/c1-9(19-12-5-3-2-4-11(12)14)13(16)15-10-6-7-20(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)

InChI Key

KCLVXHCFONOWPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03696117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.915

Distribution Coefficient, logD

0.915

Water Solubility, LogSw

-2.10

Polar Surface Area

59.690

Acid Dissociation Constant (pKa)

15.63

Base Dissociation Constant (pKb)

-3.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

5999-4658 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Biodiversity Library (27607 compounds)

3D-Diversity Natural-Product-Like Library (18102 compounds)

Arginase Targeted Library (2009 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

Dark Chemical Matter Library (18430 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Structure:
  • 3D
  • 3D
  • Pool
Targets:
  • Others
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5999-4658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5999-4658?
Check Price and Availability of 5999-4658, 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 5999-4658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5999-4658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5999-4658
  • 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 5999-4658 available by request