C111-0021 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0021 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0021 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0021
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

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

C111-0021

Molecular Formula

C27H30N2O5S (C27 H30 N2 O5 S)

Compound Name

6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

IUPAC name

67-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methoxyphenyl)-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

COc(cc1)ccc1NC(N(CC1)C(COc(cc2)ccc2OC)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C27H30N2O5S/c1-30-20-7-5-19(6-8-20)28-27(35)29-14-13-18-15-25(32-3)26(33-4)16-23(18)24(29)17-34-22-11-9-21(31-2)10-12-22/h5-12,15-16,24H,13-14,17H2,1-4H3,(H,28,35)/t24-/m0/s1

InChI Key

JADOGVKZCRUUTH-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.960

Distribution Coefficient, logD

4.960

Water Solubility, LogSw

-4.58

Polar Surface Area

47.911

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

References: we are preparing a list of scientific research reports with C111-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0021?
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What is the minimum amount of C111-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0021
  • 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 C111-0021 available by request