C096-0086 Screening compound: N-(4-ethoxyphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide

C096-0086 Screening compound: N-(4-ethoxyphenyl)-2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)acetamide
C096-0086 Screening compound: N-(4-ethoxyphenyl)-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 C096-0086
N-(4-ethoxyphenyl)-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

C096-0086

Molecular Formula

C28H31N5O6S2 (C28 H31 N5 O6 S2)

Compound Name

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

SMILES

CCOc(cc1)ccc1NC(CN(C=Nc1c2c(S(N(CC3)CCN3c(cccc3)c3OC)(=O)=O)c(C)s1)C2=O)=O

InChI

InChI=1S/C28H31N5O6S2/c1-4-39-21-11-9-20(10-12-21)30-24(34)17-32-18-29-27-25(28(32)35)26(19(2)40-27)41(36,37)33-15-13-31(14-16-33)22-7-5-6-8-23(22)38-3/h5-12,18H,4,13-17H2,1-3H3,(H,30,34)

InChI Key

ITBLNLHWLFCNJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

597.72

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.290

Distribution Coefficient, logD

3.290

Water Solubility, LogSw

-3.80

Polar Surface Area

98.815

Acid Dissociation Constant (pKa)

12.61

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

C096-0086 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C096-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0086?
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What is the minimum amount of C096-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0086
  • 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 C096-0086 available by request