C096-0513 Screening compound: ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate

C096-0513 Screening compound: ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate
C096-0513 Screening compound: ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0513
ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate

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

C096-0513

Molecular Formula

C23H32N4O6S2 (C23 H32 N4 O6 S2)

Compound Name

ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate

IUPAC name

ethyl 1-(2-{6-methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxo-3H4H-thieno[23-d]pyrimidin-3-yl}acetyl)piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(CN(C=Nc1c2c(S(N3CCC(C)CC3)(=O)=O)c(C)s1)C2=O)=O)=O

InChI

InChI=1S/C23H32N4O6S2/c1-4-33-23(30)17-6-5-9-25(12-17)18(28)13-26-14-24-21-19(22(26)29)20(16(3)34-21)35(31,32)27-10-7-15(2)8-11-27/h14-15,17H,4-13H2,1-3H3/t17-/m0/s1

InChI Key

DNSSJUIGAVMAEY-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14719420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.66

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.602

Distribution Coefficient, logD

1.602

Water Solubility, LogSw

-1.97

Polar Surface Area

95.032

Acid Dissociation Constant (pKa)

22.59

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.20

C096-0513 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C096-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0513?
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What is the minimum amount of C096-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0513
  • 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 C096-0513 available by request