C111-0145 Screening compound: methyl 4-[(6,7-dimethoxy-2-{[3-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate

C111-0145 Screening compound: methyl 4-[(6,7-dimethoxy-2-{[3-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
C111-0145 Screening compound: methyl 4-[(6,7-dimethoxy-2-{[3-(trifluoromethyl)phenyl]carbamothioyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0145
methyl 4-[(6,7-dimethoxy-2-{[3-(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

C111-0145

Molecular Formula

C28H27F3N2O5S (C28 H27 F3 N2 O5 S)

Compound Name

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

IUPAC name

methyl 4-[(67-dimethoxy-2-{[3-(trifluoromethyl)phenyl]carbamothioyl}-1234-tetrahydroisoquinolin-1-yl)methoxy]benzoate

SMILES

COC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc1cc(C(F)(F)F)ccc1)=S)=O

InChI

InChI=1S/C28H27F3N2O5S/c1-35-24-13-18-11-12-33(27(39)32-20-6-4-5-19(14-20)28(29,30)31)23(22(18)15-25(24)36-2)16-38-21-9-7-17(8-10-21)26(34)37-3/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,32,39)/t23-/m0/s1

InChI Key

ZLLIKIMBBVIBMV-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04414436

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.59

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

6.129

Distribution Coefficient, logD

6.129

Water Solubility, LogSw

-5.69

Polar Surface Area

53.997

Acid Dissociation Constant (pKa)

12.88

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C111-0145 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 C111-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0145?
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What is the minimum amount of C111-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0145
  • 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 C111-0145 available by request