D051-0053 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-4-isobutoxy-N~1~-[(3-methyl-2-thienyl)methyl]benzamide

D051-0053 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-4-isobutoxy-N~1~-[(3-methyl-2-thienyl)methyl]benzamide
D051-0053 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-4-isobutoxy-N~1~-[(3-methyl-2-thienyl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D051-0053
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-4-isobutoxy-N~1~-[(3-methyl-2-thienyl)methyl]benzamide

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

D051-0053

Molecular Formula

C21H27NO4S2 (C21 H27 NO4 S2)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-4-isobutoxy-N~1~-[(3-methyl-2-thienyl)methyl]benzamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide

SMILES

CC(C)COc(cc1)ccc1C(N(Cc1c(C)ccs1)C(CC1)CS1(=O)=O)=O

InChI

InChI=1S/C21H27NO4S2/c1-15(2)13-26-19-6-4-17(5-7-19)21(23)22(12-20-16(3)8-10-27-20)18-9-11-28(24,25)14-18/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m1/s1

InChI Key

WGAMLYVPFHOBLQ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD06651156

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.687

Distribution Coefficient, logD

3.687

Water Solubility, LogSw

-3.86

Polar Surface Area

52.377

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

-7.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

D051-0053 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 D051-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D051-0053?
Check Price and Availability of D051-0053, 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 D051-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D051-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D051-0053
  • 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 D051-0053 available by request