3366-6113 Screening compound: ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3366-6113 Screening compound: ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3366-6113 Screening compound: ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3366-6113
ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-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

3366-6113

Molecular Formula

C25H32ClNO4S (C25 H32 ClNO4 S)

Compound Name

ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-tert-butyl-2-[2-(4-chloro-2-methylphenoxy)propanamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C)Oc(cc2)c(C)cc2Cl)=O)sc(C2)c1CCC2C(C)(C)C)=O

InChI

InChI=1S/C25H32ClNO4S/c1-7-30-24(29)21-18-10-8-16(25(4,5)6)13-20(18)32-23(21)27-22(28)15(3)31-19-11-9-17(26)12-14(19)2/h9,11-12,15-16H,7-8,10,13H2,1-6H3,(H,27,28)

InChI Key

LOMQNYYMMUVTPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01356602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.05

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.543

Distribution Coefficient, logD

5.110

Water Solubility, LogSw

-6.60

Polar Surface Area

50.674

Acid Dissociation Constant (pKa)

4.97

Base Dissociation Constant (pKb)

-4.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.00

3366-6113 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3366-6113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3366-6113?
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What is the minimum amount of 3366-6113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3366-6113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3366-6113
  • 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 3366-6113 available by request