C096-0013 Screening compound: N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide

C096-0013 Screening compound: N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide
C096-0013 Screening compound: N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0013
N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-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

C096-0013

Molecular Formula

C27H28BrN5O5S2 (C27 H28 BrN5 O5 S2)

Compound Name

N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide

IUPAC name

N-(2-bromo-4-methylphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H4H-thieno[23-d]pyrimidin-3-yl)acetamide

SMILES

Cc(sc(N=CN1CC(Nc(ccc(C)c2)c2Br)=O)c2C1=O)c2S(N(CC1)CCN1c(cccc1)c1OC)(=O)=O

InChI

InChI=1S/C27H28BrN5O5S2/c1-17-8-9-20(19(28)14-17)30-23(34)15-32-16-29-26-24(27(32)35)25(18(2)39-26)40(36,37)33-12-10-31(11-13-33)21-6-4-5-7-22(21)38-3/h4-9,14,16H,10-13,15H2,1-3H3,(H,30,34)

InChI Key

GDCWZPOLRIVLTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

646.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.702

Distribution Coefficient, logD

3.702

Water Solubility, LogSw

-4.15

Polar Surface Area

90.994

Acid Dissociation Constant (pKa)

11.84

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C096-0013 in Drug Discovery

Included in Screening Libraries

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C096-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0013?
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What is the minimum amount of C096-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0013
  • 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 C096-0013 available by request