8016-9933 Screening compound: ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8016-9933 Screening compound: ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8016-9933 Screening compound: ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9933
ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4,5,6,7-tetrahydro-1-benzothiophene-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

8016-9933

Molecular Formula

C22H22N2O4S (C22 H22 N2 O4 S)

Compound Name

ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(c2c(C)[nH]c3c2cccc3)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H22N2O4S/c1-3-28-22(27)18-14-9-5-7-11-16(14)29-21(18)24-20(26)19(25)17-12(2)23-15-10-6-4-8-13(15)17/h4,6,8,10,23H,3,5,7,9,11H2,1-2H3,(H,24,26)

InChI Key

QIMKKDWUWXCZEG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.480

Distribution Coefficient, logD

-0.437

Water Solubility, LogSw

-4.41

Polar Surface Area

67.463

Acid Dissociation Constant (pKa)

2.48

Base Dissociation Constant (pKb)

-2.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

8016-9933 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Anti-HIV1 Library (19540 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8016-9933 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9933?
Check Price and Availability of 8016-9933, 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 8016-9933 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9933
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9933
  • 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 8016-9933 available by request