D051-0172 Screening compound: 2-[4-(tert-butyl)phenoxy]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-[(5-methyl-2-furyl)methyl]acetamide

D051-0172 Screening compound: 2-[4-(tert-butyl)phenoxy]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-[(5-methyl-2-furyl)methyl]acetamide
D051-0172 Screening compound: 2-[4-(tert-butyl)phenoxy]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-[(5-methyl-2-furyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D051-0172
2-[4-(tert-butyl)phenoxy]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-[(5-methyl-2-furyl)methyl]acetamide

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

D051-0172

Molecular Formula

C22H29NO5S (C22 H29 NO5 S)

Compound Name

2-[4-(tert-butyl)phenoxy]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-[(5-methyl-2-furyl)methyl]acetamide

IUPAC name

2-(4-tert-butylphenoxy)-N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide

SMILES

CC(C)(C)c(cc1)ccc1OCC(N(Cc1ccc(C)o1)C(CC1)CS1(=O)=O)=O

InChI

InChI=1S/C22H29NO5S/c1-16-5-8-20(28-16)13-23(18-11-12-29(25,26)15-18)21(24)14-27-19-9-6-17(7-10-19)22(2,3)4/h5-10,18H,11-15H2,1-4H3/t18-/m1/s1

InChI Key

ORQNZLDADCZBFD-GOSISDBHSA-N

MDL Number (MFCD)

MFCD06646010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.470

Distribution Coefficient, logD

3.470

Water Solubility, LogSw

-3.53

Polar Surface Area

58.094

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D051-0172 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D051-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D051-0172?
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What is the minimum amount of D051-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D051-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D051-0172
  • 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 D051-0172 available by request