C111-0177 Screening compound: ethyl 4-({2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0177 Screening compound: ethyl 4-({2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0177 Screening compound: ethyl 4-({2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0177
ethyl 4-({2-[(3,4-dichlorophenyl)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

C111-0177

Molecular Formula

C28H28Cl2N2O5S (C28 H28 Cl2 N2 O5 S)

Compound Name

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

IUPAC name

ethyl 4-({2-[(34-dichlorophenyl)carbamothioyl]-67-dimethoxy-1234-tetrahydroisoquinolin-1-yl}methoxy)benzoate

SMILES

CCOC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc(cc1)cc(Cl)c1Cl)=S)=O

InChI

InChI=1S/C28H28Cl2N2O5S/c1-4-36-27(33)17-5-8-20(9-6-17)37-16-24-21-15-26(35-3)25(34-2)13-18(21)11-12-32(24)28(38)31-19-7-10-22(29)23(30)14-19/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,31,38)/t24-/m0/s1

InChI Key

YYPHJWXUIDCAKS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.51

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

7.071

Distribution Coefficient, logD

7.071

Water Solubility, LogSw

-6.56

Polar Surface Area

53.577

Acid Dissociation Constant (pKa)

11.61

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C111-0177 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 C111-0177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0177?
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What is the minimum amount of C111-0177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0177
  • 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 C111-0177 available by request