D001-0064 Screening compound: ethyl 6-methyl-2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D001-0064 Screening compound: ethyl 6-methyl-2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D001-0064 Screening compound: ethyl 6-methyl-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 D001-0064
ethyl 6-methyl-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

D001-0064

Molecular Formula

C23H25NO5S (C23 H25 NO5 S)

Compound Name

ethyl 6-methyl-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 6-methyl-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)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C23H25NO5S/c1-4-28-21(26)18-16-10-9-13(2)11-17(16)30-19(18)24-22(27)23(3)12-14-7-5-6-8-15(14)20(25)29-23/h5-8,13H,4,9-12H2,1-3H3,(H,24,27)

InChI Key

KYRIJMCBIPDPEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04178875

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.52

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

4.894

Distribution Coefficient, logD

1.919

Water Solubility, LogSw

-4.73

Polar Surface Area

63.920

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.50

D001-0064 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D001-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D001-0064?
Check Price and Availability of D001-0064, 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 D001-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D001-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D001-0064
  • 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 D001-0064 available by request