D053-0376 Screening compound: 5-chloro-N~4~-(2-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

D053-0376 Screening compound: 5-chloro-N~4~-(2-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide
D053-0376 Screening compound: 5-chloro-N~4~-(2-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0376
5-chloro-N~4~-(2-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

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

D053-0376

Molecular Formula

C18H19Cl2N3O5S2 (C18 H19 Cl2 N3 O5 S2)

Compound Name

5-chloro-N~4~-(2-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

IUPAC name

5-chloro-N-[(2-chlorophenyl)methyl]-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(ethanesulfonyl)pyrimidine-4-carboxamide

SMILES

CCS(c(nc1)nc(C(N(Cc(cccc2)c2Cl)C(CC2)CS2(=O)=O)=O)c1Cl)(=O)=O

InChI

InChI=1S/C18H19Cl2N3O5S2/c1-2-30(27,28)18-21-9-15(20)16(22-18)17(24)23(13-7-8-29(25,26)11-13)10-12-5-3-4-6-14(12)19/h3-6,9,13H,2,7-8,10-11H2,1H3/t13-/m0/s1

InChI Key

PEJYFZCGLTZJFT-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD07426145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.4

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.941

Distribution Coefficient, logD

1.941

Water Solubility, LogSw

-2.60

Polar Surface Area

92.309

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

D053-0376 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0376 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0376?
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What is the minimum amount of D053-0376 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0376
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0376
  • 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 D053-0376 available by request