6049-1100 Screening compound: methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

6049-1100 Screening compound: methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
6049-1100 Screening compound: methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1100
methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-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

6049-1100

Molecular Formula

C24H25NO5S (C24 H25 NO5 S)

Compound Name

methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 6-tert-butyl-2-(1-oxo-1H-isochromene-3-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(OC)=O)c(NC(C(O1)=Cc(cccc3)c3C1=O)=O)s2

InChI

InChI=1S/C24H25NO5S/c1-24(2,3)14-9-10-16-18(12-14)31-21(19(16)23(28)29-4)25-20(26)17-11-13-7-5-6-8-15(13)22(27)30-17/h5-8,11,14H,9-10,12H2,1-4H3,(H,25,26)/t14-/m1/s1

InChI Key

DLABSXUPCLYJJA-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01192043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.53

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

5.316

Distribution Coefficient, logD

1.349

Water Solubility, LogSw

-5.37

Polar Surface Area

66.625

Acid Dissociation Constant (pKa)

3.43

Base Dissociation Constant (pKb)

-4.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

6049-1100 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 6049-1100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1100?
Check Price and Availability of 6049-1100, 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 6049-1100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1100
  • 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 6049-1100 available by request