6228-1806 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide

6228-1806 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
6228-1806 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6228-1806
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide

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

6228-1806

Molecular Formula

C27H30N2O3S (C27 H30 N2 O3 S)

Compound Name

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide

IUPAC name

N-(6-tert-butyl-3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-5-[(34-dimethylphenoxy)methyl]furan-2-carboxamide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C#N)c(NC(c1ccc(COc3cc(C)c(C)cc3)o1)=O)s2

InChI

InChI=1S/C27H30N2O3S/c1-16-6-8-19(12-17(16)2)31-15-20-9-11-23(32-20)25(30)29-26-22(14-28)21-10-7-18(27(3,4)5)13-24(21)33-26/h6,8-9,11-12,18H,7,10,13,15H2,1-5H3,(H,29,30)/t18-/m1/s1

InChI Key

HVRMDYXMINIAIJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02174830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.398

Distribution Coefficient, logD

5.420

Water Solubility, LogSw

-5.66

Polar Surface Area

55.170

Acid Dissociation Constant (pKa)

5.43

Base Dissociation Constant (pKb)

-6.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.70

6228-1806 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 6228-1806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6228-1806?
Check Price and Availability of 6228-1806, 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 6228-1806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6228-1806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6228-1806
  • 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 6228-1806 available by request