5627-0095 Screening compound: 3-(3-bromophenyl)-2-(ethylsulfanyl)-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

5627-0095 Screening compound: 3-(3-bromophenyl)-2-(ethylsulfanyl)-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
5627-0095 Screening compound: 3-(3-bromophenyl)-2-(ethylsulfanyl)-6,6-dimethyl-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 5627-0095
3-(3-bromophenyl)-2-(ethylsulfanyl)-6,6-dimethyl-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

5627-0095

Molecular Formula

C19H19BrN2O2S2 (C19 H19 BrN2 O2 S2)

Compound Name

3-(3-bromophenyl)-2-(ethylsulfanyl)-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-(3-bromophenyl)-5-(ethylsulfanyl)-1212-dimethyl-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCSC(N1c2cccc(Br)c2)=Nc(sc2c3CC(C)(C)OC2)c3C1=O

InChI

InChI=1S/C19H19BrN2O2S2/c1-4-25-18-21-16-15(13-9-19(2,3)24-10-14(13)26-16)17(23)22(18)12-7-5-6-11(20)8-12/h5-8H,4,9-10H2,1-3H3

InChI Key

QVBLOXGDWXPGRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710683

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.247

Distribution Coefficient, logD

5.247

Water Solubility, LogSw

-5.19

Polar Surface Area

32.951

Acid Dissociation Constant (pKa)

25.82

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

5627-0095 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 5627-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0095?
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What is the minimum amount of 5627-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0095
  • 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 5627-0095 available by request