6049-1357 Screening compound: ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate

6049-1357 Screening compound: ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate
6049-1357 Screening compound: ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1357
ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-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

6049-1357

Molecular Formula

C28H25N3O4S (C28 H25 N3 O4 S)

Compound Name

ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate

IUPAC name

ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate

SMILES

CCOC(C(C1c(cc2)cc(CSc3ncccc3)c2OC)=C(c2ccccc2)OC(N)=C1C#N)=O

InChI

InChI=1S/C28H25N3O4S/c1-3-34-28(32)25-24(21(16-29)27(30)35-26(25)18-9-5-4-6-10-18)19-12-13-22(33-2)20(15-19)17-36-23-11-7-8-14-31-23/h4-15,24H,3,17,30H2,1-2H3/t24-/m1/s1

InChI Key

GSVAEERRPYJIHZ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD01450200

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.532

Distribution Coefficient, logD

4.532

Water Solubility, LogSw

-4.53

Polar Surface Area

82.894

Acid Dissociation Constant (pKa)

15.48

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

6049-1357 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 6049-1357 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1357?
Check Price and Availability of 6049-1357, 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 6049-1357 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1357
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1357
  • 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 6049-1357 available by request