C258-0531 Screening compound: 2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide

C258-0531 Screening compound: 2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide
C258-0531 Screening compound: 2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0531
2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]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

C258-0531

Molecular Formula

C21H23N3O3S (C21 H23 N3 O3 S)

Compound Name

2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide

IUPAC name

2-[4-(34-dimethylphenyl)-35-dioxo-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)-dien-6-yl]acetamide

SMILES

Cc(cc1)c(C)cc1N(C(c1c(N2CC(N)=O)sc3c1CCCCC3)=O)C2=O

InChI

InChI=1S/C21H23N3O3S/c1-12-8-9-14(10-13(12)2)24-19(26)18-15-6-4-3-5-7-16(15)28-20(18)23(21(24)27)11-17(22)25/h8-10H,3-7,11H2,1-2H3,(H2,22,25)

InChI Key

PSSMBBJYMQRMLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.735

Distribution Coefficient, logD

3.735

Water Solubility, LogSw

-4.21

Polar Surface Area

65.018

Acid Dissociation Constant (pKa)

15.86

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C258-0531 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C258-0531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0531?
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What is the minimum amount of C258-0531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0531
  • 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 C258-0531 available by request