5493-0034 Screening compound: ethyl 4-{2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

5493-0034 Screening compound: ethyl 4-{2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate
5493-0034 Screening compound: ethyl 4-{2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5493-0034
ethyl 4-{2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-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

5493-0034

Molecular Formula

C17H19N3O5S (C17 H19 N3 O5 S)

Compound Name

ethyl 4-{2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[(5-ethyl-46-dioxo-1456-tetrahydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

SMILES

CCC(C(NC(SCC(Nc(cc1)ccc1C(OCC)=O)=O)=N1)=O)C1=O

InChI

InChI=1S/C17H19N3O5S/c1-3-12-14(22)19-17(20-15(12)23)26-9-13(21)18-11-7-5-10(6-8-11)16(24)25-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H,19,20,22,23)

InChI Key

SRTNLWOMFUGTBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.784

Distribution Coefficient, logD

-3.400

Water Solubility, LogSw

-2.53

Polar Surface Area

92.198

Acid Dissociation Constant (pKa)

2.22

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

5493-0034 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5493-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5493-0034?
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What is the minimum amount of 5493-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5493-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5493-0034
  • 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 5493-0034 available by request