E213-1399 Screening compound: N-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide

E213-1399 Screening compound: N-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide
E213-1399 Screening compound: N-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-1399
N-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide

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

E213-1399

Molecular Formula

C18H17NO2S (C18 H17 NO2 S)

Compound Name

N-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydro-2H-1-benzothiopyran-8-carboxamide

IUPAC name

N-[(4-methylphenyl)methyl]-4-oxo-34-dihydro-2H-1-benzothiopyran-8-carboxamide

SMILES

Cc1ccc(CNC(c2cccc3c2SCCC3=O)=O)cc1

InChI

InChI=1S/C18H17NO2S/c1-12-5-7-13(8-6-12)11-19-18(21)15-4-2-3-14-16(20)9-10-22-17(14)15/h2-8H,9-11H2,1H3,(H,19,21)

InChI Key

GKWRXCUGYMOVTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

3.418

Water Solubility, LogSw

-3.82

Polar Surface Area

37.820

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

-4.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

E213-1399 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E213-1399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-1399?
Check Price and Availability of E213-1399, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E213-1399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-1399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-1399
  • 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 E213-1399 available by request