8640-0461 Screening compound: 2-(isopentylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

8640-0461 Screening compound: 2-(isopentylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
8640-0461 Screening compound: 2-(isopentylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0461
2-(isopentylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-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

8640-0461

Molecular Formula

C24H30N2O2S2 (C24 H30 N2 O2 S2)

Compound Name

2-(isopentylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

5-[(3-methylbutyl)sulfanyl]-4-(3-methylphenyl)-12-(propan-2-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C)CCSC(N1c2cc(C)ccc2)=Nc(sc2c3CC(C(C)C)OC2)c3C1=O

InChI

InChI=1S/C24H30N2O2S2/c1-14(2)9-10-29-24-25-22-21(18-12-19(15(3)4)28-13-20(18)30-22)23(27)26(24)17-8-6-7-16(5)11-17/h6-8,11,14-15,19H,9-10,12-13H2,1-5H3/t19-/m1/s1

InChI Key

ABEJQYXLEFPUBW-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03008230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.536

Distribution Coefficient, logD

6.536

Water Solubility, LogSw

-5.62

Polar Surface Area

33.606

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

0.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8640-0461 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8640-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8640-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0461
  • 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 8640-0461 available by request