4615-0024 Screening compound: 4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

4615-0024 Screening compound: 4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate
4615-0024 Screening compound: 4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4615-0024
4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

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

4615-0024

Molecular Formula

C21H15NO4S (C21 H15 NO4 S)

Compound Name

4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

IUPAC name

4-(naphthalen-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

SMILES

[O-][N+](c(cc1)ccc1C(OCC#CCSc1cc2ccccc2cc1)=O)=O

InChI

InChI=1S/C21H15NO4S/c23-21(17-7-10-19(11-8-17)22(24)25)26-13-3-4-14-27-20-12-9-16-5-1-2-6-18(16)15-20/h1-2,5-12,15H,13-14H2

InChI Key

MNLYDAQDJRAMFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01218658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.734

Distribution Coefficient, logD

5.734

Water Solubility, LogSw

-6.76

Polar Surface Area

54.125

Acid Dissociation Constant (pKa)

28.75

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4615-0024 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4615-0024 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4615-0024?
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What is the minimum amount of 4615-0024 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4615-0024
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4615-0024
  • 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 4615-0024 available by request