8518-0221 Screening compound: ethyl 4,5-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-carboxylate

8518-0221 Screening compound: ethyl 4,5-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-carboxylate
8518-0221 Screening compound: ethyl 4,5-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8518-0221
ethyl 4,5-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-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

8518-0221

Molecular Formula

C19H17NO5S (C19 H17 NO5 S)

Compound Name

ethyl 4,5-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-carboxylate

IUPAC name

ethyl 45-dimethyl-2-(1-oxo-1H-isochromene-3-amido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(O2)=Cc(cccc3)c3C2=O)=O)sc(C)c1C)=O

InChI

InChI=1S/C19H17NO5S/c1-4-24-19(23)15-10(2)11(3)26-17(15)20-16(21)14-9-12-7-5-6-8-13(12)18(22)25-14/h5-9H,4H2,1-3H3,(H,20,21)

InChI Key

NVVQDAZNDKJSLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06438878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.683

Distribution Coefficient, logD

-0.325

Water Solubility, LogSw

-4.19

Polar Surface Area

66.285

Acid Dissociation Constant (pKa)

3.39

Base Dissociation Constant (pKb)

-4.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

8518-0221 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8518-0221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8518-0221?
Check Price and Availability of 8518-0221, 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 8518-0221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8518-0221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8518-0221
  • 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 8518-0221 available by request