4940-0557 Screening compound: 2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione

4940-0557 Screening compound: 2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
4940-0557 Screening compound: 2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4940-0557
2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione

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

4940-0557

Molecular Formula

C16H12O4S2 (C16 H12 O4 S2)

Compound Name

2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione

IUPAC name

2-[4-(methylsulfanyl)phenyl]-5-[(thiophen-2-yl)methylidene]-13-dioxane-46-dione

SMILES

CSc1ccc(C(OC(C2=Cc3cccs3)=O)OC2=O)cc1

InChI

InChI=1S/C16H12O4S2/c1-21-11-6-4-10(5-7-11)16-19-14(17)13(15(18)20-16)9-12-3-2-8-22-12/h2-9,16H,1H3

InChI Key

FQYURJNQBOXFJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.583

Distribution Coefficient, logD

3.583

Water Solubility, LogSw

-3.64

Polar Surface Area

43.501

Acid Dissociation Constant (pKa)

26.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

4940-0557 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4940-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4940-0557?
Check Price and Availability of 4940-0557, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4940-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4940-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4940-0557
  • 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 4940-0557 available by request