2595-1213 Screening compound: ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2595-1213 Screening compound: ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2595-1213 Screening compound: ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2595-1213
ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-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

2595-1213

Molecular Formula

C20H22BrNO4S (C20 H22 BrNO4 S)

Compound Name

ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(4-bromo-3-methylphenoxy)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COc(cc2)cc(C)c2Br)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H22BrNO4S/c1-3-25-20(24)18-14-6-4-5-7-16(14)27-19(18)22-17(23)11-26-13-8-9-15(21)12(2)10-13/h8-10H,3-7,11H2,1-2H3,(H,22,23)

InChI Key

ZGBQKLUVAWECJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00495518

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.371

Distribution Coefficient, logD

3.189

Water Solubility, LogSw

-5.41

Polar Surface Area

51.084

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 2595-1213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2595-1213?
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What is the minimum amount of 2595-1213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2595-1213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2595-1213
  • 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 2595-1213 available by request