D053-0299 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-ethoxybenzyl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide

D053-0299 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-ethoxybenzyl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide
D053-0299 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-ethoxybenzyl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0299
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-ethoxybenzyl)-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

D053-0299

Molecular Formula

C19H22ClN3O6S2 (C19 H22 ClN3 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOc1ccc(CN(C(CC2)CS2(=O)=O)C(c(nc(nc2)S(C)(=O)=O)c2Cl)=O)cc1

InChI

InChI=1S/C19H22ClN3O6S2/c1-3-29-15-6-4-13(5-7-15)11-23(14-8-9-31(27,28)12-14)18(24)17-16(20)10-21-19(22-17)30(2,25)26/h4-7,10,14H,3,8-9,11-12H2,1-2H3/t14-/m0/s1

InChI Key

ORKXMTXFIQEFJL-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD06647797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.98

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.841

Distribution Coefficient, logD

0.841

Water Solubility, LogSw

-2.57

Polar Surface Area

100.145

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

D053-0299 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D053-0299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0299?
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What is the minimum amount of D053-0299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0299
  • 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 D053-0299 available by request