5531-8193 Screening compound: 11-(2-methoxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5531-8193 Screening compound: 11-(2-methoxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5531-8193 Screening compound: 11-(2-methoxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5531-8193
11-(2-methoxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

5531-8193

Molecular Formula

C24H22N2O2S (C24 H22 N2 O2 S)

Compound Name

11-(2-methoxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(2-methoxyphenyl)-14-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc1c(C2Nc(cccc3)c3NC(CC(C3)c4cccs4)=C2C3=O)cccc1

InChI

InChI=1S/C24H22N2O2S/c1-28-21-10-5-2-7-16(21)24-23-19(25-17-8-3-4-9-18(17)26-24)13-15(14-20(23)27)22-11-6-12-29-22/h2-12,15,24-26H,13-14H2,1H3

InChI Key

SJOZXNWNNQBJCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489370

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.048

Distribution Coefficient, logD

5.036

Water Solubility, LogSw

-4.65

Polar Surface Area

45.125

Acid Dissociation Constant (pKa)

8.95

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.80

5531-8193 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5531-8193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5531-8193?
Check Price and Availability of 5531-8193, 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 5531-8193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5531-8193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5531-8193
  • 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 5531-8193 available by request