C111-0125 Screening compound: methyl 4-({2-[(2,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0125 Screening compound: methyl 4-({2-[(2,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0125 Screening compound: methyl 4-({2-[(2,5-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0125
methyl 4-({2-[(2,5-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

C111-0125

Molecular Formula

C29H32N2O5S (C29 H32 N2 O5 S)

Compound Name

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

IUPAC name

methyl 4-({2-[(25-dimethylphenyl)carbamothioyl]-67-dimethoxy-1234-tetrahydroisoquinolin-1-yl}methoxy)benzoate

SMILES

Cc1cc(NC(N(CC2)C(COc(cc3)ccc3C(OC)=O)c(cc3OC)c2cc3OC)=S)c(C)cc1

InChI

InChI=1S/C29H32N2O5S/c1-18-6-7-19(2)24(14-18)30-29(37)31-13-12-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-10-8-20(9-11-22)28(32)35-5/h6-11,14-16,25H,12-13,17H2,1-5H3,(H,30,37)/t25-/m0/s1

InChI Key

CQMJNYJIQHBOBK-VWLOTQADSA-N

MDL Number (MFCD)

MFCD04414416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.471

Distribution Coefficient, logD

5.471

Water Solubility, LogSw

-5.37

Polar Surface Area

53.300

Acid Dissociation Constant (pKa)

15.23

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

C111-0125 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 C111-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0125?
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What is the minimum amount of C111-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0125
  • 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 C111-0125 available by request