2191-2821 Screening compound: 2-(2-chlorophenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

2191-2821 Screening compound: 2-(2-chlorophenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
2191-2821 Screening compound: 2-(2-chlorophenyl)-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 2191-2821
2-(2-chlorophenyl)-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

2191-2821

Molecular Formula

C16H15ClN2OS (C16 H15 ClN2 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C1NC(c(cccc2)c2Cl)Nc2c1c(CCCC1)c1s2

InChI

InChI=1S/C16H15ClN2OS/c17-11-7-3-1-5-9(11)14-18-15(20)13-10-6-2-4-8-12(10)21-16(13)19-14/h1,3,5,7,14,19H,2,4,6,8H2,(H,18,20)/t14-/m1/s1

InChI Key

ZYMFNGZOJYIKIF-CQSZACIVSA-N

MDL Number (MFCD)

MFCD00570110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.83

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.696

Distribution Coefficient, logD

3.696

Water Solubility, LogSw

-4.45

Polar Surface Area

36.200

Acid Dissociation Constant (pKa)

12.12

Base Dissociation Constant (pKb)

-4.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

2191-2821 in Drug Discovery

Included in Screening Libraries

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

Antiparasite Library (23996 compounds)

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 2191-2821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2191-2821?
Check Price and Availability of 2191-2821, 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 2191-2821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2191-2821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2191-2821
  • 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 2191-2821 available by request