C498-0557 Screening compound: 2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H,5H-thieno[3,2-c]quinolin-4-one

C498-0557 Screening compound: 2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H,5H-thieno[3,2-c]quinolin-4-one
C498-0557 Screening compound: 2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H,5H-thieno[3,2-c]quinolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C498-0557
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H,5H-thieno[3,2-c]quinolin-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

C498-0557

Molecular Formula

C25H23N3O4S (C25 H23 N3 O4 S)

Compound Name

2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H,5H-thieno[3,2-c]quinolin-4-one

IUPAC name

2-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-methyl-4H5H-thieno[32-c]quinolin-4-one

SMILES

CN(c(cccc1)c1-c1c2cc(C(N3CCN(Cc(cc4)cc5c4OCO5)CC3)=O)s1)C2=O

InChI

InChI=1S/C25H23N3O4S/c1-26-19-5-3-2-4-17(19)23-18(24(26)29)13-22(33-23)25(30)28-10-8-27(9-11-28)14-16-6-7-20-21(12-16)32-15-31-20/h2-7,12-13H,8-11,14-15H2,1H3

InChI Key

UKNUHSPVJPVWGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14762110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.238

Distribution Coefficient, logD

3.054

Water Solubility, LogSw

-3.70

Polar Surface Area

53.429

Acid Dissociation Constant (pKa)

28.69

Base Dissociation Constant (pKb)

7.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

C498-0557 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C498-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C498-0557?
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What is the minimum amount of C498-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C498-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C498-0557
  • 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 C498-0557 available by request