C111-0183 Screening compound: ethyl 4-[(6,7-dimethoxy-2-{[4-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate

C111-0183 Screening compound: ethyl 4-[(6,7-dimethoxy-2-{[4-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
C111-0183 Screening compound: ethyl 4-[(6,7-dimethoxy-2-{[4-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0183
ethyl 4-[(6,7-dimethoxy-2-{[4-(trifluoromethyl)phenyl]carbamothioyl}-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

C111-0183

Molecular Formula

C29H29F3N2O5S (C29 H29 F3 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc1ccc(C(F)(F)F)cc1)=S)=O

InChI

InChI=1S/C29H29F3N2O5S/c1-4-38-27(35)18-5-11-22(12-6-18)39-17-24-23-16-26(37-3)25(36-2)15-19(23)13-14-34(24)28(40)33-21-9-7-20(8-10-21)29(30,31)32/h5-12,15-16,24H,4,13-14,17H2,1-3H3,(H,33,40)/t24-/m0/s1

InChI Key

HTYSRFHVQNBFGD-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.469

Distribution Coefficient, logD

6.469

Water Solubility, LogSw

-5.71

Polar Surface Area

53.577

Acid Dissociation Constant (pKa)

15.17

Base Dissociation Constant (pKb)

-1.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

C111-0183 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C111-0183 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0183?
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What is the minimum amount of C111-0183 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0183
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0183
  • 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 C111-0183 available by request