4464-0521 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

4464-0521 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
4464-0521 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-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 4464-0521
2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-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

4464-0521

Molecular Formula

C19H17BrN2O3S2 (C19 H17 BrN2 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)OCc2c1c(C(NC(SCC(c(cc1)ccc1Br)=O)=N1)=O)c1s2

InChI

InChI=1S/C19H17BrN2O3S2/c1-19(2)7-12-14(8-25-19)27-17-15(12)16(24)21-18(22-17)26-9-13(23)10-3-5-11(20)6-4-10/h3-6H,7-9H2,1-2H3,(H,21,22,24)

InChI Key

BXZMGVKBENDJHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00360400

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.394

Distribution Coefficient, logD

4.376

Water Solubility, LogSw

-4.65

Polar Surface Area

55.268

Acid Dissociation Constant (pKa)

8.77

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

4464-0521 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 4464-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0521?
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What is the minimum amount of 4464-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0521
  • 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 4464-0521 available by request