3237-0081 Screening compound: 3-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate

3237-0081 Screening compound: 3-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate
3237-0081 Screening compound: 3-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3237-0081
3-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate

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

3237-0081

Molecular Formula

C17H12O3S (C17 H12 O3 S)

Compound Name

3-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate

IUPAC name

3-{[(2Z)-3-oxo-23-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl acetate

SMILES

CC(Oc1cccc(/C=C2\Sc(cccc3)c3C2=O)c1)=O

InChI

InChI=1S/C17H12O3S/c1-11(18)20-13-6-4-5-12(9-13)10-16-17(19)14-7-2-3-8-15(14)21-16/h2-10H,1H3

InChI Key

QAWJHFJCZCUFOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01946334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.278

Distribution Coefficient, logD

3.278

Water Solubility, LogSw

-3.75

Polar Surface Area

34.151

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

3237-0081 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3237-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3237-0081?
Check Price and Availability of 3237-0081, 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 3237-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3237-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3237-0081
  • 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 3237-0081 available by request