8013-0860 Screening compound: 3,3-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,4-dihydroisoquinoline

8013-0860 Screening compound: 3,3-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,4-dihydroisoquinoline
8013-0860 Screening compound: 3,3-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,4-dihydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0860
3,3-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,4-dihydroisoquinoline

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

8013-0860

Molecular Formula

C21H18F3N3S2 (C21 H18 F3 N3 S2)

Compound Name

3,3-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,4-dihydroisoquinoline

IUPAC name

33-dimethyl-1-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-34-dihydroisoquinoline

SMILES

CC(C)(C1)N=C(CSc2nc(C(F)(F)F)cc(-c3cccs3)n2)c2c1cccc2

InChI

InChI=1S/C21H18F3N3S2/c1-20(2)11-13-6-3-4-7-14(13)16(27-20)12-29-19-25-15(17-8-5-9-28-17)10-18(26-19)21(22,23)24/h3-10H,11-12H2,1-2H3

InChI Key

RIFKKECPBZWCLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.105

Distribution Coefficient, logD

5.996

Water Solubility, LogSw

-5.91

Polar Surface Area

25.783

Acid Dissociation Constant (pKa)

19.75

Base Dissociation Constant (pKb)

6.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8013-0860 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8013-0860 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0860?
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What is the minimum amount of 8013-0860 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0860
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0860
  • 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 8013-0860 available by request