C096-0202 Screening compound: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

C096-0202 Screening compound: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
C096-0202 Screening compound: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0202
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

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

C096-0202

Molecular Formula

C26H32N4O4S2 (C26 H32 N4 O4 S2)

Compound Name

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

IUPAC name

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-methyl-5-(piperidine-1-sulfonyl)-3H4H-thieno[23-d]pyrimidin-4-one

SMILES

Cc(sc(N=CN1CC(N2CCC(Cc3ccccc3)CC2)=O)c2C1=O)c2S(N1CCCCC1)(=O)=O

InChI

InChI=1S/C26H32N4O4S2/c1-19-24(36(33,34)30-12-6-3-7-13-30)23-25(35-19)27-18-29(26(23)32)17-22(31)28-14-10-21(11-15-28)16-20-8-4-2-5-9-20/h2,4-5,8-9,18,21H,3,6-7,10-17H2,1H3

InChI Key

NMGHBCJEEBLRMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.119

Distribution Coefficient, logD

3.119

Water Solubility, LogSw

-3.33

Polar Surface Area

74.073

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

3.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

C096-0202 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C096-0202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0202?
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What is the minimum amount of C096-0202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0202
  • 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 C096-0202 available by request