4052-0269 Screening compound: N~1~-(4-{2-[(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)amino]-2-oxoethoxy}phenyl)-N~1~-methylbenzamide

4052-0269 Screening compound: N~1~-(4-{2-[(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)amino]-2-oxoethoxy}phenyl)-N~1~-methylbenzamide
4052-0269 Screening compound: N~1~-(4-{2-[(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)amino]-2-oxoethoxy}phenyl)-N~1~-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-0269
N~1~-(4-{2-[(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)amino]-2-oxoethoxy}phenyl)-N~1~-methylbenzamide

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

4052-0269

Molecular Formula

C20H22N2O5S (C20 H22 N2 O5 S)

Compound Name

N~1~-(4-{2-[(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)amino]-2-oxoethoxy}phenyl)-N~1~-methylbenzamide

IUPAC name

N-(4-{[(11-dioxo-1lambda6-thiolan-3-yl)carbamoyl]methoxy}phenyl)-N-methylbenzamide

SMILES

CN(C(c1ccccc1)=O)c(cc1)ccc1OCC(NC(CC1)CS1(=O)=O)=O

InChI

InChI=1S/C20H22N2O5S/c1-22(20(24)15-5-3-2-4-6-15)17-7-9-18(10-8-17)27-13-19(23)21-16-11-12-28(25,26)14-16/h2-10,16H,11-14H2,1H3,(H,21,23)/t16-/m1/s1

InChI Key

DTJBRWUBZRZZOJ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02943783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.640

Distribution Coefficient, logD

0.640

Water Solubility, LogSw

-2.19

Polar Surface Area

75.469

Acid Dissociation Constant (pKa)

15.89

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

4052-0269 in Drug Discovery

Included in Screening Libraries

Arginase Targeted Library (2009 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4052-0269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-0269?
Check Price and Availability of 4052-0269, 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 4052-0269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-0269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-0269
  • 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 4052-0269 available by request