3391-6628 Screening compound: ethyl 3-oxo-4-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]butanoate

3391-6628 Screening compound: ethyl 3-oxo-4-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]butanoate
3391-6628 Screening compound: ethyl 3-oxo-4-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3391-6628
ethyl 3-oxo-4-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]butanoate

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

3391-6628

Molecular Formula

C17H20N2O3S (C17 H20 N2 O3 S)

Compound Name

ethyl 3-oxo-4-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]butanoate

IUPAC name

ethyl 3-oxo-4-[(467-trimethylquinazolin-2-yl)sulfanyl]butanoate

SMILES

CCOC(CC(CSc1nc2cc(C)c(C)cc2c(C)n1)=O)=O

InChI

InChI=1S/C17H20N2O3S/c1-5-22-16(21)8-13(20)9-23-17-18-12(4)14-6-10(2)11(3)7-15(14)19-17/h6-7H,5,8-9H2,1-4H3

InChI Key

PFELRSGDFBUHFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01958490

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.687

Distribution Coefficient, logD

3.687

Water Solubility, LogSw

-3.92

Polar Surface Area

50.737

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

3391-6628 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 3391-6628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3391-6628?
Check Price and Availability of 3391-6628, 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 3391-6628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3391-6628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3391-6628
  • 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 3391-6628 available by request