D053-0285 Screening compound: 5-chloro-N~4~-(4-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide

D053-0285 Screening compound: 5-chloro-N~4~-(4-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide
D053-0285 Screening compound: 5-chloro-N~4~-(4-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0285
5-chloro-N~4~-(4-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfonyl)-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

D053-0285

Molecular Formula

C17H17Cl2N3O5S2 (C17 H17 Cl2 N3 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CS(c(nc1)nc(C(N(Cc(cc2)ccc2Cl)C(CC2)CS2(=O)=O)=O)c1Cl)(=O)=O

InChI

InChI=1S/C17H17Cl2N3O5S2/c1-28(24,25)17-20-8-14(19)15(21-17)16(23)22(13-6-7-29(26,27)10-13)9-11-2-4-12(18)5-3-11/h2-5,8,13H,6-7,9-10H2,1H3/t13-/m0/s1

InChI Key

PTPXONKYWQUIFV-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD07426105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.38

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.067

Distribution Coefficient, logD

1.067

Water Solubility, LogSw

-2.63

Polar Surface Area

93.022

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

D053-0285 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0285 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0285?
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What is the minimum amount of D053-0285 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0285
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0285
  • 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 D053-0285 available by request