C096-0249 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide

C096-0249 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide
C096-0249 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0249
N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]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

C096-0249

Molecular Formula

C23H26N4O6S2 (C23 H26 N4 O6 S2)

Compound Name

N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-2-[6-methyl-4-oxo-5-(piperidine-1-sulfonyl)-3H4H-thieno[23-d]pyrimidin-3-yl]acetamide

SMILES

Cc(sc(N=CN1CC(NCC2Oc(cccc3)c3OC2)=O)c2C1=O)c2S(N1CCCCC1)(=O)=O

InChI

InChI=1S/C23H26N4O6S2/c1-15-21(35(30,31)27-9-5-2-6-10-27)20-22(34-15)25-14-26(23(20)29)12-19(28)24-11-16-13-32-17-7-3-4-8-18(17)33-16/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H,24,28)/t16-/m0/s1

InChI Key

FNDSRJOMGLZXMF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14719315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.544

Distribution Coefficient, logD

1.544

Water Solubility, LogSw

-2.49

Polar Surface Area

98.103

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

C096-0249 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C096-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0249?
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What is the minimum amount of C096-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0249
  • 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 C096-0249 available by request