D058-0121 Screening compound: ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

D058-0121 Screening compound: ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate
D058-0121 Screening compound: ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0121
ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

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

D058-0121

Molecular Formula

C23H23N3O4S (C23 H23 N3 O4 S)

Compound Name

ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[(5-benzyl-4-methyl-6-oxo-16-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSC(N1)=NC(C)=C(Cc2ccccc2)C1=O)=O)=O

InChI

InChI=1S/C23H23N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-20(27)14-31-23-24-15(2)19(21(28)26-23)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)(H,24,26,28)

InChI Key

ARNBUWNQWNNCQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.728

Distribution Coefficient, logD

3.644

Water Solubility, LogSw

-3.99

Polar Surface Area

77.784

Acid Dissociation Constant (pKa)

8.07

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

D058-0121 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D058-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0121?
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What is the minimum amount of D058-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0121
  • 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 D058-0121 available by request