S513-0649 Screening compound: 1-benzyl-N~2~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-7-oxo-2-azepanecarboxamide

S513-0649 Screening compound: 1-benzyl-N~2~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-7-oxo-2-azepanecarboxamide
S513-0649 Screening compound: 1-benzyl-N~2~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-7-oxo-2-azepanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0649
1-benzyl-N~2~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-7-oxo-2-azepanecarboxamide

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

S513-0649

Molecular Formula

C18H24N2O4S (C18 H24 N2 O4 S)

Compound Name

1-benzyl-N~2~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-7-oxo-2-azepanecarboxamide

IUPAC name

1-benzyl-N-(11-dioxo-1lambda6-thiolan-3-yl)-7-oxoazepane-2-carboxamide

SMILES

O=C(C(CCCC1)N(Cc2ccccc2)C1=O)NC(CC1)CS1(=O)=O

InChI

InChI=1S/C18H24N2O4S/c21-17-9-5-4-8-16(20(17)12-14-6-2-1-3-7-14)18(22)19-15-10-11-25(23,24)13-15/h1-3,6-7,15-16H,4-5,8-13H2,(H,19,22)

InChI Key

AHPPSTHBXURQLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29008225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.595

Distribution Coefficient, logD

0.595

Water Solubility, LogSw

-2.26

Polar Surface Area

69.555

Acid Dissociation Constant (pKa)

15.32

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S513-0649 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiparasite Library (23996 compounds)

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Agro:
  • Agro
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S513-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0649?
Check Price and Availability of S513-0649, 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 S513-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0649
  • 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 S513-0649 available by request