C096-0467 Screening compound: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

C096-0467 Screening compound: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
C096-0467 Screening compound: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0467
3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H,4H-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

C096-0467

Molecular Formula

C25H30ClN5O4S2 (C25 H30 ClN5 O4 S2)

Compound Name

3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

IUPAC name

3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-3H4H-thieno[23-d]pyrimidin-4-one

SMILES

CC(CC1)CCN1S(c1c(C)sc(N=CN2CC(N(CC3)CCN3c3cccc(Cl)c3)=O)c1C2=O)(=O)=O

InChI

InChI=1S/C25H30ClN5O4S2/c1-17-6-8-31(9-7-17)37(34,35)23-18(2)36-24-22(23)25(33)30(16-27-24)15-21(32)29-12-10-28(11-13-29)20-5-3-4-19(26)14-20/h3-5,14,16-17H,6-13,15H2,1-2H3

InChI Key

JQCMBPOFWANAIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.13

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.841

Distribution Coefficient, logD

2.841

Water Solubility, LogSw

-3.77

Polar Surface Area

77.605

Acid Dissociation Constant (pKa)

26.18

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.00

C096-0467 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

MCL1 Targeted Library (12200 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Neuropeptide S Library (2850 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
  • Digestive system
  • Nervous system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C096-0467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0467?
Check Price and Availability of C096-0467, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C096-0467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0467
  • 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 C096-0467 available by request