8640-0458 Screening compound: 2-(ethylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

8640-0458 Screening compound: 2-(ethylsulfanyl)-6-isopropyl-3-(3-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
8640-0458 Screening compound: 2-(ethylsulfanyl)-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 8640-0458
2-(ethylsulfanyl)-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

8640-0458

Molecular Formula

C21H24N2O2S2 (C21 H24 N2 O2 S2)

Compound Name

2-(ethylsulfanyl)-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-(ethylsulfanyl)-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

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

InChI

InChI=1S/C21H24N2O2S2/c1-5-26-21-22-19-18(15-10-16(12(2)3)25-11-17(15)27-19)20(24)23(21)14-8-6-7-13(4)9-14/h6-9,12,16H,5,10-11H2,1-4H3/t16-/m1/s1

InChI Key

HZDQYOCHDKNLSW-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD03007113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.426

Distribution Coefficient, logD

5.426

Water Solubility, LogSw

-5.38

Polar Surface Area

33.606

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

8640-0458 in Drug Discovery

Included in Screening Libraries

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 8640-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0458?
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What is the minimum amount of 8640-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0458
  • 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 8640-0458 available by request