8019-6648 Screening compound: 4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one

8019-6648 Screening compound: 4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
8019-6648 Screening compound: 4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-6648
4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(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

8019-6648

Molecular Formula

C18H19NO3S (C18 H19 NO3 S)

Compound Name

4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one

IUPAC name

3-(3-hydroxy-4-methoxyphenyl)-8-thia-6-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-5-one

SMILES

COc(ccc(C(CC(N1)=O)c2c1sc1c2CCCC1)c1)c1O

InChI

InChI=1S/C18H19NO3S/c1-22-14-7-6-10(8-13(14)20)12-9-16(21)19-18-17(12)11-4-2-3-5-15(11)23-18/h6-8,12,20H,2-5,9H2,1H3,(H,19,21)/t12-/m0/s1

InChI Key

UMACXWKSIASTMN-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD10038843

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.378

Distribution Coefficient, logD

3.371

Water Solubility, LogSw

-3.39

Polar Surface Area

48.789

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

-4.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

8019-6648 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

BRD4 Targeted Library (4534 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8019-6648 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-6648?
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What is the minimum amount of 8019-6648 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-6648
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-6648
  • 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 8019-6648 available by request