C096-0116 Screening compound: 2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide

C096-0116 Screening compound: 2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide
C096-0116 Screening compound: 2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0116
2-(5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl)-N-[4-(propan-2-yl)phenyl]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

C096-0116

Molecular Formula

C29H33N5O5S2 (C29 H33 N5 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C29H33N5O5S2/c1-19(2)21-9-11-22(12-10-21)31-25(35)17-33-18-30-28-26(29(33)36)27(20(3)40-28)41(37,38)34-15-13-32(14-16-34)23-7-5-6-8-24(23)39-4/h5-12,18-19H,13-17H2,1-4H3,(H,31,35)

InChI Key

NEGUYAFNKDRURX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.74

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.259

Distribution Coefficient, logD

4.259

Water Solubility, LogSw

-4.33

Polar Surface Area

91.691

Acid Dissociation Constant (pKa)

12.82

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

C096-0116 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Regenerative Medicine Focused Library (23016 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
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C096-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0116?
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What is the minimum amount of C096-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0116
  • 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 C096-0116 available by request