5493-0029 Screening compound: ethyl 4-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate

5493-0029 Screening compound: ethyl 4-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate
5493-0029 Screening compound: ethyl 4-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5493-0029
ethyl 4-{2-[(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

5493-0029

Molecular Formula

C16H17N3O4S (C16 H17 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1NC(CSC(N1)=NC(C)=CC1=O)=O)=O

InChI

InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)

InChI Key

MPTMBWCEQLUCHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01945004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.005

Distribution Coefficient, logD

1.283

Water Solubility, LogSw

-2.46

Polar Surface Area

78.203

Acid Dissociation Constant (pKa)

6.77

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5493-0029 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5493-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5493-0029?
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What is the minimum amount of 5493-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5493-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5493-0029
  • 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 5493-0029 available by request