5627-0087 Screening compound: ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate

5627-0087 Screening compound: ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate
5627-0087 Screening compound: ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5627-0087
ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-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

5627-0087

Molecular Formula

C19H21BrN2O3S2 (C19 H21 BrN2 O3 S2)

Compound Name

ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate

IUPAC name

ethyl 2-{[(3-bromophenyl)carbamothioyl]amino}-55-dimethyl-4H5H7H-thieno[23-c]pyran-3-carboxylate

SMILES

CCOC(c1c(NC(Nc2cccc(Br)c2)=S)sc2c1CC(C)(C)OC2)=O

InChI

InChI=1S/C19H21BrN2O3S2/c1-4-24-17(23)15-13-9-19(2,3)25-10-14(13)27-16(15)22-18(26)21-12-7-5-6-11(20)8-12/h5-8H,4,9-10H2,1-3H3,(H2,21,22,26)

InChI Key

DDLINDLEOJIXLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03697616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.635

Distribution Coefficient, logD

4.470

Water Solubility, LogSw

-5.52

Polar Surface Area

47.227

Acid Dissociation Constant (pKa)

6.27

Base Dissociation Constant (pKb)

-5.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

5627-0087 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5627-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0087?
Check Price and Availability of 5627-0087, 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 5627-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0087
  • 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 5627-0087 available by request