5774-0076 Screening compound: ethyl 2-{2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

5774-0076 Screening compound: ethyl 2-{2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
5774-0076 Screening compound: ethyl 2-{2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5774-0076
ethyl 2-{2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-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

5774-0076

Molecular Formula

C18H22N4O4S2 (C18 H22 N4 O4 S2)

Compound Name

ethyl 2-{2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(4-amino-6-oxo-16-dihydropyrimidin-2-yl)sulfanyl]acetamido}-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(N2)=NC(N)=CC2=O)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C18H22N4O4S2/c1-2-26-17(25)15-10-6-4-3-5-7-11(10)28-16(15)21-14(24)9-27-18-20-12(19)8-13(23)22-18/h8H,2-7,9H2,1H3,(H,21,24)(H3,19,20,22,23)

InChI Key

SWXVVPBJEHMIIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02818642

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.070

Distribution Coefficient, logD

0.240

Water Solubility, LogSw

-2.54

Polar Surface Area

98.630

Acid Dissociation Constant (pKa)

5.58

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

5774-0076 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5774-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5774-0076?
Check Price and Availability of 5774-0076, 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 5774-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5774-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5774-0076
  • 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 5774-0076 available by request