3161-0545 Screening compound: 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

3161-0545 Screening compound: 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
3161-0545 Screening compound: 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3161-0545
2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

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

3161-0545

Molecular Formula

C17H17BrN2O2S (C17 H17 BrN2 O2 S)

Compound Name

2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

IUPAC name

5-(5-bromo-2-methoxyphenyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

COc(cc1)c(C(Nc2c3c(CCCC4)c4s2)NC3=O)cc1Br

InChI

InChI=1S/C17H17BrN2O2S/c1-22-12-7-6-9(18)8-11(12)15-19-16(21)14-10-4-2-3-5-13(10)23-17(14)20-15/h6-8,15,20H,2-5H2,1H3,(H,19,21)/t15-/m1/s1

InChI Key

SXERUDNAOWGILQ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD00570121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.3

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.034

Distribution Coefficient, logD

4.034

Water Solubility, LogSw

-4.41

Polar Surface Area

43.830

Acid Dissociation Constant (pKa)

12.12

Base Dissociation Constant (pKb)

-4.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

3161-0545 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3161-0545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0545?
Check Price and Availability of 3161-0545, 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 3161-0545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0545
  • 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 3161-0545 available by request