8755-0381 Screening compound: ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8755-0381 Screening compound: ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8755-0381 Screening compound: ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8755-0381
ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-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

8755-0381

Molecular Formula

C26H26BrNO5S2 (C26 H26 BrNO5 S2)

Compound Name

ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{N-[2-(4-bromophenyl)-2-oxoethyl]4-methylbenzenesulfonamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(N(CC(c(cc2)ccc2Br)=O)S(c2ccc(C)cc2)(=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C26H26BrNO5S2/c1-3-33-26(30)24-21-6-4-5-7-23(21)34-25(24)28(16-22(29)18-10-12-19(27)13-11-18)35(31,32)20-14-8-17(2)9-15-20/h8-15H,3-7,16H2,1-2H3

InChI Key

XQHWECBDXGZHJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00544458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.542

Distribution Coefficient, logD

6.542

Water Solubility, LogSw

-5.68

Polar Surface Area

66.782

Acid Dissociation Constant (pKa)

16.18

Base Dissociation Constant (pKb)

-17.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

8755-0381 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8755-0381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8755-0381?
Check Price and Availability of 8755-0381, 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 8755-0381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8755-0381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8755-0381
  • 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 8755-0381 available by request