C111-0166 Screening compound: ethyl 4-({2-[(2,6-diethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0166 Screening compound: ethyl 4-({2-[(2,6-diethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0166 Screening compound: ethyl 4-({2-[(2,6-diethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0166
ethyl 4-({2-[(2,6-diethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

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

C111-0166

Molecular Formula

C32H38N2O5S (C32 H38 N2 O5 S)

Compound Name

ethyl 4-({2-[(2,6-diethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

IUPAC name

ethyl 4-({2-[(26-diethylphenyl)carbamothioyl]-67-dimethoxy-1234-tetrahydroisoquinolin-1-yl}methoxy)benzoate

SMILES

CCc1cccc(CC)c1NC(N(CC1)C(COc(cc2)ccc2C(OCC)=O)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C32H38N2O5S/c1-6-21-10-9-11-22(7-2)30(21)33-32(40)34-17-16-24-18-28(36-4)29(37-5)19-26(24)27(34)20-39-25-14-12-23(13-15-25)31(35)38-8-3/h9-15,18-19,27H,6-8,16-17,20H2,1-5H3,(H,33,40)/t27-/m0/s1

InChI Key

LWIRABBAPDEHLI-MHZLTWQESA-N

MDL Number (MFCD)

MFCD04414457

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

562.73

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.820

Distribution Coefficient, logD

6.820

Water Solubility, LogSw

-5.70

Polar Surface Area

52.182

Acid Dissociation Constant (pKa)

15.70

Base Dissociation Constant (pKb)

1.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

C111-0166 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

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:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C111-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0166?
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What is the minimum amount of C111-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0166
  • 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 C111-0166 available by request