D001-0061 Screening compound: ethyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D001-0061 Screening compound: ethyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D001-0061 Screening compound: ethyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D001-0061
ethyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

D001-0061

Molecular Formula

C22H23NO5S (C22 H23 NO5 S)

Compound Name

ethyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(3-methyl-1-oxo-34-dihydro-1H-2-benzopyran-3-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C)(Cc2c3cccc2)OC3=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H23NO5S/c1-3-27-20(25)17-15-10-6-7-11-16(15)29-18(17)23-21(26)22(2)12-13-8-4-5-9-14(13)19(24)28-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,23,26)/t22-/m0/s1

InChI Key

DBZCFPZXKFKUCZ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD04186662

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.461

Distribution Coefficient, logD

1.485

Water Solubility, LogSw

-4.48

Polar Surface Area

63.920

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

D001-0061 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Antiviral Annotated Library (21441 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Agro:
  • Agro
  • Agro
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with D001-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D001-0061?
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What is the minimum amount of D001-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D001-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D001-0061
  • 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 D001-0061 available by request