E722-2561 Screening compound: N~3~-(4-isopropylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiophene-3-carboxamide

E722-2561 Screening compound: N~3~-(4-isopropylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiophene-3-carboxamide
E722-2561 Screening compound: N~3~-(4-isopropylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E722-2561
N~3~-(4-isopropylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiophene-3-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

E722-2561

Molecular Formula

C21H23NOS2 (C21 H23 NOS2)

Compound Name

N~3~-(4-isopropylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiophene-3-carboxamide

IUPAC name

N-[4-(propan-2-yl)phenyl]-48-dithiatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-triene-5-carboxamide

SMILES

CC(C)c(cc1)ccc1NC(C(SC1)=Cc2c1c(CCCC1)c1s2)=O

InChI

InChI=1S/C21H23NOS2/c1-13(2)14-7-9-15(10-8-14)22-21(23)20-11-19-17(12-24-20)16-5-3-4-6-18(16)25-19/h7-11,13H,3-6,12H2,1-2H3,(H,22,23)

InChI Key

RGJYAGVJSPAOAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14912606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.55

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.436

Distribution Coefficient, logD

6.436

Water Solubility, LogSw

-5.65

Polar Surface Area

24.189

Acid Dissociation Constant (pKa)

13.21

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E722-2561 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E722-2561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E722-2561?
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What is the minimum amount of E722-2561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E722-2561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E722-2561
  • 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 E722-2561 available by request