D053-0373 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-methoxybenzyl)-4-pyrimidinecarboxamide

D053-0373 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-methoxybenzyl)-4-pyrimidinecarboxamide
D053-0373 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-methoxybenzyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0373
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-methoxybenzyl)-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

D053-0373

Molecular Formula

C19H22ClN3O6S2 (C19 H22 ClN3 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CCS(c(nc1)nc(C(N(Cc(cc2)ccc2OC)C(CC2)CS2(=O)=O)=O)c1Cl)(=O)=O

InChI

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

InChI Key

AAYYGKKBGVFCAO-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD07426806

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

1.105

Distribution Coefficient, logD

1.105

Water Solubility, LogSw

-2.66

Polar Surface Area

99.853

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

D053-0373 in Drug Discovery

Included in Screening Libraries

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 D053-0373 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0373?
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What is the minimum amount of D053-0373 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0373
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0373
  • 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 D053-0373 available by request