C111-0154 Screening compound: ethyl 4-{[2-(cyclohexylcarbamothioyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methoxy}benzoate

C111-0154 Screening compound: ethyl 4-{[2-(cyclohexylcarbamothioyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methoxy}benzoate
C111-0154 Screening compound: ethyl 4-{[2-(cyclohexylcarbamothioyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methoxy}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0154
ethyl 4-{[2-(cyclohexylcarbamothioyl)-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

C111-0154

Molecular Formula

C28H36N2O5S (C28 H36 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(NC1CCCCC1)=S)=O

InChI

InChI=1S/C28H36N2O5S/c1-4-34-27(31)19-10-12-22(13-11-19)35-18-24-23-17-26(33-3)25(32-2)16-20(23)14-15-30(24)28(36)29-21-8-6-5-7-9-21/h10-13,16-17,21,24H,4-9,14-15,18H2,1-3H3,(H,29,36)/t24-/m0/s1

InChI Key

HOCYMCUNFAGEGE-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.67

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

5.762

Distribution Coefficient, logD

5.762

Water Solubility, LogSw

-5.35

Polar Surface Area

54.625

Acid Dissociation Constant (pKa)

18.25

Base Dissociation Constant (pKb)

6.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C111-0154 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 C111-0154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0154?
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What is the minimum amount of C111-0154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0154
  • 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 C111-0154 available by request