8016-9047 Screening compound: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-{[4-(methylsulfanyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

8016-9047 Screening compound: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-{[4-(methylsulfanyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
8016-9047 Screening compound: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-{[4-(methylsulfanyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9047
1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-{[4-(methylsulfanyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

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

8016-9047

Molecular Formula

C27H31NO6S2 (C27 H31 NO6 S2)

Compound Name

1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-{[4-(methylsulfanyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

IUPAC name

1-[(34-dimethoxyphenyl)methyl]-67-dimethoxy-2-[4-(methylsulfanyl)benzenesulfonyl]-1234-tetrahydroisoquinoline

SMILES

COc(ccc(CC(c(cc1OC)c(CC2)cc1OC)N2S(c(cc1)ccc1SC)(=O)=O)c1)c1OC

InChI

InChI=1S/C27H31NO6S2/c1-31-24-11-6-18(15-25(24)32-2)14-23-22-17-27(34-4)26(33-3)16-19(22)12-13-28(23)36(29,30)21-9-7-20(35-5)8-10-21/h6-11,15-17,23H,12-14H2,1-5H3/t23-/m0/s1

InChI Key

VULHZZRNJOQEBI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD05860169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.68

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.730

Distribution Coefficient, logD

4.730

Water Solubility, LogSw

-4.57

Polar Surface Area

62.175

Acid Dissociation Constant (pKa)

22.81

Base Dissociation Constant (pKb)

-5.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8016-9047 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-9047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9047?
Check Price and Availability of 8016-9047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8016-9047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9047
  • 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 8016-9047 available by request