4777-0452 Screening compound: ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}benzoate

4777-0452 Screening compound: ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}benzoate
4777-0452 Screening compound: ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4777-0452
ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}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

4777-0452

Molecular Formula

C16H23N3O3S (C16 H23 N3 O3 S)

Compound Name

ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}benzoate

IUPAC name

ethyl 4-{[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino}benzoate

SMILES

CCOC(c(cc1)ccc1NC(N1CCN(CCO)CC1)=S)=O

InChI

InChI=1S/C16H23N3O3S/c1-2-22-15(21)13-3-5-14(6-4-13)17-16(23)19-9-7-18(8-10-19)11-12-20/h3-6,20H,2,7-12H2,1H3,(H,17,23)

InChI Key

LAIKYBPGJIDSCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03170544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.187

Distribution Coefficient, logD

1.834

Water Solubility, LogSw

-2.65

Polar Surface Area

52.336

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

7.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

4777-0452 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4777-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4777-0452?
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What is the minimum amount of 4777-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4777-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4777-0452
  • 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 4777-0452 available by request