C258-0454 Screening compound: 3-{[3-benzyl-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}-4-methoxybenzaldehyde

C258-0454 Screening compound: 3-{[3-benzyl-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}-4-methoxybenzaldehyde
C258-0454 Screening compound: 3-{[3-benzyl-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0454
3-{[3-benzyl-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}-4-methoxybenzaldehyde

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

C258-0454

Molecular Formula

C25H22N2O4S (C25 H22 N2 O4 S)

Compound Name

3-{[3-benzyl-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}-4-methoxybenzaldehyde

IUPAC name

3-({11-benzyl-1012-dioxo-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)-dien-9-yl}methyl)-4-methoxybenzaldehyde

SMILES

COc1c(CN(c(sc2c3CCC2)c3C(N2Cc3ccccc3)=O)C2=O)cc(C=O)cc1

InChI

InChI=1S/C25H22N2O4S/c1-31-20-11-10-17(15-28)12-18(20)14-27-24-22(19-8-5-9-21(19)32-24)23(29)26(25(27)30)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,15H,5,8-9,13-14H2,1H3

InChI Key

INALYAJJHUPJCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.773

Distribution Coefficient, logD

4.773

Water Solubility, LogSw

-4.74

Polar Surface Area

53.795

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

-12.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C258-0454 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C258-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0454?
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What is the minimum amount of C258-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0454
  • 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 C258-0454 available by request