5971-0038 Screening compound: 3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-4,5-dihydro-1-benzoxepine

5971-0038 Screening compound: 3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-4,5-dihydro-1-benzoxepine
5971-0038 Screening compound: 3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-4,5-dihydro-1-benzoxepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5971-0038
3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-4,5-dihydro-1-benzoxepine

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

5971-0038

Molecular Formula

C22H17ClOS (C22 H17 ClOS)

Compound Name

3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-4,5-dihydro-1-benzoxepine

IUPAC name

3-chloro-4-methylidene-5-(4-methylphenyl)-2-(thiophen-2-yl)-45-dihydro-1-benzoxepine

SMILES

Cc1ccc(C(c(cccc2)c2OC(c2cccs2)=C2Cl)C2=C)cc1

InChI

InChI=1S/C22H17ClOS/c1-14-9-11-16(12-10-14)20-15(2)21(23)22(19-8-5-13-25-19)24-18-7-4-3-6-17(18)20/h3-13,20H,2H2,1H3/t20-/m0/s1

InChI Key

GCVDHNDHYLVHGS-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14711011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.9

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

6.784

Distribution Coefficient, logD

6.784

Water Solubility, LogSw

-6.83

Polar Surface Area

8.209

Acid Dissociation Constant (pKa)

26.57

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.10

5971-0038 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5971-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5971-0038?
Check Price and Availability of 5971-0038, 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 5971-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5971-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5971-0038
  • 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 5971-0038 available by request