C111-0133 Screening compound: methyl 4-({2-[(2,5-dimethoxyphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0133 Screening compound: methyl 4-({2-[(2,5-dimethoxyphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0133 Screening compound: methyl 4-({2-[(2,5-dimethoxyphenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0133
methyl 4-({2-[(2,5-dimethoxyphenyl)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

C111-0133

Molecular Formula

C29H32N2O7S (C29 H32 N2 O7 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc(cc(cc1)OC)c1OC)=S)=O

InChI

InChI=1S/C29H32N2O7S/c1-33-21-10-11-25(34-2)23(15-21)30-29(39)31-13-12-19-14-26(35-3)27(36-4)16-22(19)24(31)17-38-20-8-6-18(7-9-20)28(32)37-5/h6-11,14-16,24H,12-13,17H2,1-5H3,(H,30,39)/t24-/m0/s1

InChI Key

UDOSEDSLMYMXBL-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414424

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.113

Distribution Coefficient, logD

5.113

Water Solubility, LogSw

-5.08

Polar Surface Area

68.474

Acid Dissociation Constant (pKa)

12.86

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

References: we are preparing a list of scientific research reports with C111-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0133?
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What is the minimum amount of C111-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0133
  • 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 C111-0133 available by request