K813-0094 Screening compound: ethyl 2-(3,4-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

K813-0094 Screening compound: ethyl 2-(3,4-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate
K813-0094 Screening compound: ethyl 2-(3,4-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K813-0094
ethyl 2-(3,4-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-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

K813-0094

Molecular Formula

C27H28N2O8S (C27 H28 N2 O8 S)

Compound Name

ethyl 2-(3,4-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

IUPAC name

ethyl 2-(34-dimethoxybenzamido)-5-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc2)cc(OC)c2OC)=O)sc(C(Nc(cccc2)c2C(OCC)=O)=O)c1C)=O

InChI

InChI=1S/C27H28N2O8S/c1-6-36-26(32)17-10-8-9-11-18(17)28-24(31)22-15(3)21(27(33)37-7-2)25(38-22)29-23(30)16-12-13-19(34-4)20(14-16)35-5/h8-14H,6-7H2,1-5H3,(H,28,31)(H,29,30)

InChI Key

AGXVZIZEVJSTJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.59

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.340

Distribution Coefficient, logD

0.851

Water Solubility, LogSw

-4.41

Polar Surface Area

102.286

Acid Dissociation Constant (pKa)

3.91

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

K813-0094 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K813-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0094?
Check Price and Availability of K813-0094, 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 K813-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0094
  • 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 K813-0094 available by request