4550-0001 Screening compound: 2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

4550-0001 Screening compound: 2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
4550-0001 Screening compound: 2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4550-0001
2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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

4550-0001

Molecular Formula

C19H19N3S2 (C19 H19 N3 S2)

Compound Name

2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

IUPAC name

5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-amine

SMILES

Nc1c(c(CCCC2)c2s2)c2nc(SC/C=C/c2ccccc2)n1

InChI

InChI=1S/C19H19N3S2/c20-17-16-14-10-4-5-11-15(14)24-18(16)22-19(21-17)23-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12H2,(H2,20,21,22)

InChI Key

ZCGUCMZCTMAMSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02973409

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.51

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.560

Distribution Coefficient, logD

5.560

Water Solubility, LogSw

-6.11

Polar Surface Area

38.982

Acid Dissociation Constant (pKa)

17.65

Base Dissociation Constant (pKb)

2.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

4550-0001 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4550-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4550-0001?
Check Price and Availability of 4550-0001, 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 4550-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4550-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4550-0001
  • 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 4550-0001 available by request