8451-00947 Screening compound: 4-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate

8451-00947 Screening compound: 4-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate
8451-00947 Screening compound: 4-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8451-00947
4-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate

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

8451-00947

Molecular Formula

C25H13ClO4S (C25 H13 ClO4 S)

Compound Name

4-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate

IUPAC name

4-[(13-dioxo-23-dihydro-1H-inden-2-ylidene)methyl]phenyl 3-chloro-1-benzothiophene-2-carboxylate

SMILES

O=C(c(sc1c2cccc1)c2Cl)Oc1ccc(C=C(C(c2c3cccc2)=O)C3=O)cc1

InChI

InChI=1S/C25H13ClO4S/c26-21-18-7-3-4-8-20(18)31-24(21)25(29)30-15-11-9-14(10-12-15)13-19-22(27)16-5-1-2-6-17(16)23(19)28/h1-13H

InChI Key

QPHDPYNZEDTMOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.229

Distribution Coefficient, logD

6.229

Water Solubility, LogSw

-6.45

Polar Surface Area

47.671

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8451-00947 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8451-00947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8451-00947?
Check Price and Availability of 8451-00947, 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 8451-00947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8451-00947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8451-00947
  • 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 8451-00947 available by request