F399-0582 Screening compound: 3-(tetrahydro-2-furanylmethyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

F399-0582 Screening compound: 3-(tetrahydro-2-furanylmethyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
F399-0582 Screening compound: 3-(tetrahydro-2-furanylmethyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F399-0582
3-(tetrahydro-2-furanylmethyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-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

F399-0582

Molecular Formula

C22H18F3N3O2S2 (C22 H18 F3 N3 O2 S2)

Compound Name

3-(tetrahydro-2-furanylmethyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

IUPAC name

5-[(oxolan-2-yl)methyl]-4-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-8-thia-3510-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-6-one

SMILES

O=C1N(CC2OCCC2)C(SCc2cc(C(F)(F)F)ccc2)=Nc2c1sc1ncccc12

InChI

InChI=1S/C22H18F3N3O2S2/c23-22(24,25)14-5-1-4-13(10-14)12-31-21-27-17-16-7-2-8-26-19(16)32-18(17)20(29)28(21)11-15-6-3-9-30-15/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2/t15-/m1/s1

InChI Key

DDVGSEFICNGJEX-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27123685

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.454

Distribution Coefficient, logD

4.454

Water Solubility, LogSw

-4.50

Polar Surface Area

42.326

Acid Dissociation Constant (pKa)

26.56

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

F399-0582 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with F399-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F399-0582?
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What is the minimum amount of F399-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F399-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F399-0582
  • 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 F399-0582 available by request