8016-6122 Screening compound: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

8016-6122 Screening compound: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide
8016-6122 Screening compound: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6122
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

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

8016-6122

Molecular Formula

C26H28N2O4S (C26 H28 N2 O4 S)

Compound Name

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

IUPAC name

1-(34-dimethoxyphenyl)-67-dimethoxy-N-phenyl-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

COc(ccc(C(c(cc1OC)c(CC2)cc1OC)N2C(Nc1ccccc1)=S)c1)c1OC

InChI

InChI=1S/C26H28N2O4S/c1-29-21-11-10-18(15-22(21)30-2)25-20-16-24(32-4)23(31-3)14-17(20)12-13-28(25)26(33)27-19-8-6-5-7-9-19/h5-11,14-16,25H,12-13H2,1-4H3,(H,27,33)/t25-/m0/s1

InChI Key

XAKGNXVMVWOOSD-VWLOTQADSA-N

MDL Number (MFCD)

MFCD05826371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.513

Distribution Coefficient, logD

4.513

Water Solubility, LogSw

-4.28

Polar Surface Area

40.633

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.92

8016-6122 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 8016-6122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6122?
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What is the minimum amount of 8016-6122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6122
  • 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 8016-6122 available by request