5586-2856 Screening compound: ethyl 2-(4-methoxy-4-oxobutanamido)-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate

5586-2856 Screening compound: ethyl 2-(4-methoxy-4-oxobutanamido)-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate
5586-2856 Screening compound: ethyl 2-(4-methoxy-4-oxobutanamido)-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5586-2856
ethyl 2-(4-methoxy-4-oxobutanamido)-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]thiopyran-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

5586-2856

Molecular Formula

C17H23NO5S2 (C17 H23 NO5 S2)

Compound Name

ethyl 2-(4-methoxy-4-oxobutanamido)-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate

IUPAC name

ethyl 2-(4-methoxy-4-oxobutanamido)-55-dimethyl-4H5H7H-thieno[23-c]thiopyran-3-carboxylate

SMILES

CCOC(c1c(NC(CCC(OC)=O)=O)sc2c1CC(C)(C)SC2)=O

InChI

InChI=1S/C17H23NO5S2/c1-5-23-16(21)14-10-8-17(2,3)24-9-11(10)25-15(14)18-12(19)6-7-13(20)22-4/h5-9H2,1-4H3,(H,18,19)

InChI Key

ZPLJWNFHBHWJEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00839375

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.950

Distribution Coefficient, logD

0.533

Water Solubility, LogSw

-3.22

Polar Surface Area

64.435

Acid Dissociation Constant (pKa)

4.99

Base Dissociation Constant (pKb)

-5.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

5586-2856 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5586-2856 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5586-2856?
Check Price and Availability of 5586-2856, 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 5586-2856 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5586-2856
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5586-2856
  • 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 5586-2856 available by request