8016-9947 Screening compound: 2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

8016-9947 Screening compound: 2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
8016-9947 Screening compound: 2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9947
2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

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

8016-9947

Molecular Formula

C22H20F3N3OS (C22 H20 F3 N3 OS)

Compound Name

2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

IUPAC name

2-{[1-cyclopropyl-5-(trifluoromethyl)-1H-13-benzodiazol-2-yl]sulfanyl}-1-(1234-tetrahydroisoquinolin-2-yl)ethan-1-one

SMILES

O=C(CSc1nc(cc(C(F)(F)F)cc2)c2n1C1CC1)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C22H20F3N3OS/c23-22(24,25)16-5-8-19-18(11-16)26-21(28(19)17-6-7-17)30-13-20(29)27-10-9-14-3-1-2-4-15(14)12-27/h1-5,8,11,17H,6-7,9-10,12-13H2

InChI Key

WVIQNQPHOBYRBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.156

Distribution Coefficient, logD

5.156

Water Solubility, LogSw

-5.59

Polar Surface Area

27.439

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

3.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

8016-9947 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9947 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-9947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9947
  • 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 8016-9947 available by request