4112-4028 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

4112-4028 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
4112-4028 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4028
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

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

4112-4028

Molecular Formula

C25H21N3O4S2 (C25 H21 N3 O4 S2)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H4H-thieno[23-d]pyrimidin-2-yl]sulfanyl}acetamide

SMILES

C=CCN1C(SCC(NCc(cc2)cc3c2OCO3)=O)=Nc(scc2-c3ccccc3)c2C1=O

InChI

InChI=1S/C25H21N3O4S2/c1-2-10-28-24(30)22-18(17-6-4-3-5-7-17)13-33-23(22)27-25(28)34-14-21(29)26-12-16-8-9-19-20(11-16)32-15-31-19/h2-9,11,13H,1,10,12,14-15H2,(H,26,29)

InChI Key

JPPCEDYDADQZDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.396

Distribution Coefficient, logD

4.396

Water Solubility, LogSw

-4.40

Polar Surface Area

67.239

Acid Dissociation Constant (pKa)

15.02

Base Dissociation Constant (pKb)

-0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

4112-4028 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4112-4028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4028?
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What is the minimum amount of 4112-4028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4028
  • 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 4112-4028 available by request