D731-0662 Screening compound: methyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D731-0662 Screening compound: methyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D731-0662 Screening compound: 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 D731-0662
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

D731-0662

Molecular Formula

C21H21NO5S (C21 H21 NO5 S)

Compound Name

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

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

SMILES

CC(Cc1c2cccc1)(C(Nc1c(C(OC)=O)c(CCCC3)c3s1)=O)OC2=O

InChI

InChI=1S/C21H21NO5S/c1-21(11-12-7-3-4-8-13(12)18(23)27-21)20(25)22-17-16(19(24)26-2)14-9-5-6-10-15(14)28-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,22,25)/t21-/m0/s1

InChI Key

OERFMVUVFCFNPP-NRFANRHFSA-N

MDL Number (MFCD)

MFCD05847548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.078

Distribution Coefficient, logD

1.103

Water Solubility, LogSw

-4.50

Polar Surface Area

64.340

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

D731-0662 in Drug Discovery

Included in Screening Libraries

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

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D731-0662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0662?
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What is the minimum amount of D731-0662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0662
  • 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 D731-0662 available by request