2279-5176 Screening compound: methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2279-5176 Screening compound: methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2279-5176 Screening compound: methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2279-5176
methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-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

2279-5176

Molecular Formula

C21H25NO4S (C21 H25 NO4 S)

Compound Name

methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-{2-[4-(propan-2-yl)phenoxy]acetamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)c(cc1)ccc1OCC(Nc1c(C(OC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C21H25NO4S/c1-13(2)14-8-10-15(11-9-14)26-12-18(23)22-20-19(21(24)25-3)16-6-4-5-7-17(16)27-20/h8-11,13H,4-7,12H2,1-3H3,(H,22,23)

InChI Key

XNNNWSNTMUDFTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02331598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.103

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-5.01

Polar Surface Area

51.504

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

2279-5176 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2279-5176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2279-5176?
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What is the minimum amount of 2279-5176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2279-5176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2279-5176
  • 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 2279-5176 available by request