K801-0542 Screening compound: ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

K801-0542 Screening compound: ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate
K801-0542 Screening compound: ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K801-0542
ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

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

K801-0542

Molecular Formula

C25H28N2O3S2 (C25 H28 N2 O3 S2)

Compound Name

ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

IUPAC name

ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-4567-tetrahydro-1-benzothiophene-3-amido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(c1c(NCc2c(C)ccs2)sc2c1CCC(C)C2)=O)=O

InChI

InChI=1S/C25H28N2O3S2/c1-4-30-25(29)17-6-8-18(9-7-17)27-23(28)22-19-10-5-15(2)13-20(19)32-24(22)26-14-21-16(3)11-12-31-21/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3,(H,27,28)/t15-/m1/s1

InChI Key

OYBPXFTUCINYOQ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03834372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.805

Distribution Coefficient, logD

6.805

Water Solubility, LogSw

-5.80

Polar Surface Area

55.051

Acid Dissociation Constant (pKa)

10.67

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

K801-0542 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with K801-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K801-0542?
Check Price and Availability of K801-0542, 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 K801-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K801-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K801-0542
  • 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 K801-0542 available by request