5627-0007 Screening compound: ethyl 2-[(3-benzyl-6-isopropyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

5627-0007 Screening compound: ethyl 2-[(3-benzyl-6-isopropyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
5627-0007 Screening compound: ethyl 2-[(3-benzyl-6-isopropyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5627-0007
ethyl 2-[(3-benzyl-6-isopropyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

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

5627-0007

Molecular Formula

C23H26N2O4S2 (C23 H26 N2 O4 S2)

Compound Name

ethyl 2-[(3-benzyl-6-isopropyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

IUPAC name

ethyl 2-{[4-benzyl-3-oxo-12-(propan-2-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetate

SMILES

CCOC(CSC(N1Cc2ccccc2)=Nc(sc2c3CC(C(C)C)OC2)c3C1=O)=O

InChI

InChI=1S/C23H26N2O4S2/c1-4-28-19(26)13-30-23-24-21-20(16-10-17(14(2)3)29-12-18(16)31-21)22(27)25(23)11-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3/t17-/m1/s1

InChI Key

VUAWYXMENBVDAX-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03010503

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.024

Distribution Coefficient, logD

5.024

Water Solubility, LogSw

-4.66

Polar Surface Area

54.376

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

5627-0007 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5627-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0007?
Check Price and Availability of 5627-0007, 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 5627-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0007
  • 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 5627-0007 available by request