D313-0085 Screening compound: 1,3-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate

D313-0085 Screening compound: 1,3-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate
D313-0085 Screening compound: 1,3-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D313-0085
1,3-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate

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

D313-0085

Molecular Formula

C22H15BrO4S (C22 H15 BrO4 S)

Compound Name

1,3-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate

IUPAC name

13-dimethyl-4-oxo-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate

SMILES

Cc(oc(C)c1C(OC(c2cccc(Br)c2)=O)=CC(c2cccs2)=C2)c1C2=O

InChI

InChI=1S/C22H15BrO4S/c1-12-20-17(24)10-15(19-7-4-8-28-19)11-18(21(20)13(2)26-12)27-22(25)14-5-3-6-16(23)9-14/h3-11H,1-2H3

InChI Key

FXMPGTJGRLLXGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14817931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.460

Distribution Coefficient, logD

5.460

Water Solubility, LogSw

-5.66

Polar Surface Area

42.533

Acid Dissociation Constant (pKa)

31.68

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D313-0085 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with D313-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D313-0085?
Check Price and Availability of D313-0085, 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 D313-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D313-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D313-0085
  • 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 D313-0085 available by request