5055-7033 Screening compound: 1,3-benzodioxol-5-yl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

5055-7033 Screening compound: 1,3-benzodioxol-5-yl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether
5055-7033 Screening compound: 1,3-benzodioxol-5-yl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 5055-7033
1,3-benzodioxol-5-yl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

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

5055-7033

Molecular Formula

C18H16N2O3S (C18 H16 N2 O3 S)

Compound Name

1,3-benzodioxol-5-yl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

IUPAC name

3-(2H-13-benzodioxol-5-yloxy)-5-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

Cc1nc(Oc(cc2)cc3c2OCO3)c(c(CCCC2)c2s2)c2n1

InChI

InChI=1S/C18H16N2O3S/c1-10-19-17(23-11-6-7-13-14(8-11)22-9-21-13)16-12-4-2-3-5-15(12)24-18(16)20-10/h6-8H,2-5,9H2,1H3

InChI Key

XGJPCSHCYVZHMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02654473

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.679

Distribution Coefficient, logD

4.679

Water Solubility, LogSw

-4.79

Polar Surface Area

44.068

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

5055-7033 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 5055-7033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5055-7033?
Check Price and Availability of 5055-7033, 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 5055-7033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5055-7033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5055-7033
  • 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 5055-7033 available by request