D054-0209 Screening compound: 5-chloro-N~4~-(3-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide

D054-0209 Screening compound: 5-chloro-N~4~-(3-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide
D054-0209 Screening compound: 5-chloro-N~4~-(3-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0209
5-chloro-N~4~-(3-chlorobenzyl)-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(methylsulfanyl)-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

D054-0209

Molecular Formula

C17H17Cl2N3O3S2 (C17 H17 Cl2 N3 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CSc(nc1)nc(C(N(Cc2cc(Cl)ccc2)C(CC2)CS2(=O)=O)=O)c1Cl

InChI

InChI=1S/C17H17Cl2N3O3S2/c1-26-17-20-8-14(19)15(21-17)16(23)22(13-5-6-27(24,25)10-13)9-11-3-2-4-12(18)7-11/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-/m0/s1

InChI Key

VOXIOLASWIZBHY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD06648557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.797

Distribution Coefficient, logD

2.797

Water Solubility, LogSw

-3.32

Polar Surface Area

62.445

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-1.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

D054-0209 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with D054-0209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0209?
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What is the minimum amount of D054-0209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0209
  • 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 D054-0209 available by request