C138-1116 Screening compound: 2-{6-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

C138-1116 Screening compound: 2-{6-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
C138-1116 Screening compound: 2-{6-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C138-1116
2-{6-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-[3-(trifluoromethyl)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

C138-1116

Molecular Formula

C21H22F3N5O4S2 (C21 H22 F3 N5 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(sc(N=CN1CC(Nc2cc(C(F)(F)F)ccc2)=O)c2C1=O)c2S(N1CCN(C)CC1)(=O)=O

InChI

InChI=1S/C21H22F3N5O4S2/c1-13-18(35(32,33)29-8-6-27(2)7-9-29)17-19(34-13)25-12-28(20(17)31)11-16(30)26-15-5-3-4-14(10-15)21(22,23)24/h3-5,10,12H,6-9,11H2,1-2H3,(H,26,30)

InChI Key

XSZBWFYWEDVJBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14722136

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.146

Distribution Coefficient, logD

2.083

Water Solubility, LogSw

-3.04

Polar Surface Area

84.578

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C138-1116 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Proteases Annotated Library (2868 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 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:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with C138-1116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C138-1116?
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What is the minimum amount of C138-1116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C138-1116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C138-1116
  • 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 C138-1116 available by request