D053-0378 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-isopropylbenzyl)-4-pyrimidinecarboxamide

D053-0378 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-isopropylbenzyl)-4-pyrimidinecarboxamide
D053-0378 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-isopropylbenzyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0378
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-N~4~-(4-isopropylbenzyl)-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

D053-0378

Molecular Formula

C21H26ClN3O5S2 (C21 H26 ClN3 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCS(c(nc1)nc(C(N(Cc2ccc(C(C)C)cc2)C(CC2)CS2(=O)=O)=O)c1Cl)(=O)=O

InChI

InChI=1S/C21H26ClN3O5S2/c1-4-32(29,30)21-23-11-18(22)19(24-21)20(26)25(17-9-10-31(27,28)13-17)12-15-5-7-16(8-6-15)14(2)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3/t17-/m0/s1

InChI Key

QCIVWIVGLVNSFT-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD06649252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.04

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.461

Distribution Coefficient, logD

2.461

Water Solubility, LogSw

-3.07

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

47.60

D053-0378 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 D053-0378 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0378?
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What is the minimum amount of D053-0378 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0378
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0378
  • 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 D053-0378 available by request