5190-0618 Screening compound: methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate

5190-0618 Screening compound: methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate
5190-0618 Screening compound: methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5190-0618
methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate

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

5190-0618

Molecular Formula

C13H16N2O3S2 (C13 H16 N2 O3 S2)

Compound Name

methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate

IUPAC name

methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl}sulfanyl)acetate

SMILES

COC(CSC(SC1(CCCCC1)NC1=O)=C1C#N)=O

InChI

InChI=1S/C13H16N2O3S2/c1-18-10(16)8-19-12-9(7-14)11(17)15-13(20-12)5-3-2-4-6-13/h2-6,8H2,1H3,(H,15,17)

InChI Key

LDZXSQFIFVOBGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03303605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.161

Distribution Coefficient, logD

2.161

Water Solubility, LogSw

-2.43

Polar Surface Area

62.720

Acid Dissociation Constant (pKa)

11.07

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.50

5190-0618 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5190-0618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5190-0618?
Check Price and Availability of 5190-0618, 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 5190-0618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5190-0618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5190-0618
  • 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 5190-0618 available by request