C111-0164 Screening compound: ethyl 4-({2-[(3,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0164 Screening compound: ethyl 4-({2-[(3,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0164 Screening compound: ethyl 4-({2-[(3,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0164
ethyl 4-({2-[(3,5-dimethylphenyl)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

C111-0164

Molecular Formula

C30H34N2O5S (C30 H34 N2 O5 S)

Compound Name

ethyl 4-({2-[(3,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

IUPAC name

ethyl 4-({2-[(35-dimethylphenyl)carbamothioyl]-67-dimethoxy-1234-tetrahydroisoquinolin-1-yl}methoxy)benzoate

SMILES

CCOC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc1cc(C)cc(C)c1)=S)=O

InChI

InChI=1S/C30H34N2O5S/c1-6-36-29(33)21-7-9-24(10-8-21)37-18-26-25-17-28(35-5)27(34-4)16-22(25)11-12-32(26)30(38)31-23-14-19(2)13-20(3)15-23/h7-10,13-17,26H,6,11-12,18H2,1-5H3,(H,31,38)/t26-/m0/s1

InChI Key

NAIXSZHNMOKGGH-SANMLTNESA-N

MDL Number (MFCD)

MFCD04414455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.290

Distribution Coefficient, logD

6.290

Water Solubility, LogSw

-5.49

Polar Surface Area

53.577

Acid Dissociation Constant (pKa)

15.65

Base Dissociation Constant (pKb)

-0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C111-0164 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C111-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0164?
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What is the minimum amount of C111-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0164
  • 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 C111-0164 available by request