8016-6413 Screening compound: 2-{[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxybenzyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

8016-6413 Screening compound: 2-{[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxybenzyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
8016-6413 Screening compound: 2-{[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxybenzyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6413
2-{[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxybenzyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

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

8016-6413

Molecular Formula

C25H23N5OS (C25 H23 N5 OS)

Compound Name

2-{[3-(2H-1,2,3-benzotriazol-2-yl)-4-ethoxybenzyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

IUPAC name

2-({[3-(2H-123-benzotriazol-2-yl)-4-ethoxyphenyl]methyl}sulfanyl)-5678-tetrahydroquinoline-3-carbonitrile

SMILES

CCOc(ccc(CSc1nc(CCCC2)c2cc1C#N)c1)c1-n1nc(cccc2)c2n1

InChI

InChI=1S/C25H23N5OS/c1-2-31-24-12-11-17(13-23(24)30-28-21-9-5-6-10-22(21)29-30)16-32-25-19(15-26)14-18-7-3-4-8-20(18)27-25/h5-6,9-14H,2-4,7-8,16H2,1H3

InChI Key

QHHVKIMWPPSMSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.066

Distribution Coefficient, logD

6.066

Water Solubility, LogSw

-5.56

Polar Surface Area

58.135

Acid Dissociation Constant (pKa)

22.79

Base Dissociation Constant (pKb)

2.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

8016-6413 in Drug Discovery

Included in Screening Libraries

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

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 8016-6413 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-6413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6413
  • 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 8016-6413 available by request