1771-0046 Screening compound: 1-[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]-3,3-dimethyl-2-butanone

1771-0046 Screening compound: 1-[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]-3,3-dimethyl-2-butanone
1771-0046 Screening compound: 1-[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]-3,3-dimethyl-2-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 1771-0046
1-[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]-3,3-dimethyl-2-butanone

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

1771-0046

Molecular Formula

C15H20N2O2S (C15 H20 N2 O2 S)

Compound Name

1-[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]-3,3-dimethyl-2-butanone

IUPAC name

1-[(5-ethoxy-1H-13-benzodiazol-2-yl)sulfanyl]-33-dimethylbutan-2-one

SMILES

CCOc(cc1)cc2c1[nH]c(SCC(C(C)(C)C)=O)n2

InChI

InChI=1S/C15H20N2O2S/c1-5-19-10-6-7-11-12(8-10)17-14(16-11)20-9-13(18)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,17)

InChI Key

IENCHFVRGVEZII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01051349

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

292.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.412

Distribution Coefficient, logD

3.411

Water Solubility, LogSw

-3.76

Polar Surface Area

38.622

Acid Dissociation Constant (pKa)

13.64

Base Dissociation Constant (pKb)

4.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.67

1771-0046 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1771-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1771-0046?
Check Price and Availability of 1771-0046, 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 1771-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1771-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1771-0046
  • 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 1771-0046 available by request