4112-4025 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-fluorophenyl)-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

4112-4025 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-fluorophenyl)-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
4112-4025 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-fluorophenyl)-4-oxo-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 4112-4025
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-fluorophenyl)-4-oxo-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

4112-4025

Molecular Formula

C25H20FN3O4S2 (C25 H20 FN3 O4 S2)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-fluorophenyl)-4-oxo-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-{[5-(4-fluorophenyl)-4-oxo-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-c(cc3)ccc3F)c2C1=O

InChI

InChI=1S/C25H20FN3O4S2/c1-2-9-29-24(31)22-18(16-4-6-17(26)7-5-16)12-34-23(22)28-25(29)35-13-21(30)27-11-15-3-8-19-20(10-15)33-14-32-19/h2-8,10,12H,1,9,11,13-14H2,(H,27,30)

InChI Key

FAXBMAQCAMCSRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.58

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

4.530

Distribution Coefficient, logD

4.530

Water Solubility, LogSw

-4.54

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

4112-4025 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS Annotated Library (688 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

MCL1 Targeted Library (12200 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
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 4112-4025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4025?
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What is the minimum amount of 4112-4025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4025
  • 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 4112-4025 available by request