C446-0019 Screening compound: 12-[3-(methylthio)phenyl]-2,3,9,9a-tetrahydro-1H-3a,9-(epiminomethanoimino)cyclopenta[b]chromene-11-thione

C446-0019 Screening compound: 12-[3-(methylthio)phenyl]-2,3,9,9a-tetrahydro-1H-3a,9-(epiminomethanoimino)cyclopenta[b]chromene-11-thione
C446-0019 Screening compound: 12-[3-(methylthio)phenyl]-2,3,9,9a-tetrahydro-1H-3a,9-(epiminomethanoimino)cyclopenta[b]chromene-11-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound C446-0019
12-[3-(methylthio)phenyl]-2,3,9,9a-tetrahydro-1H-3a,9-(epiminomethanoimino)cyclopenta[b]chromene-11-thione

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

C446-0019

Molecular Formula

C20H20N2OS2 (C20 H20 N2 OS2)

Compound Name

12-[3-(methylthio)phenyl]-2,3,9,9a-tetrahydro-1H-3a,9-(epiminomethanoimino)cyclopenta[b]chromene-11-thione

IUPAC name

14-[3-(methylsulfanyl)phenyl]-2-oxa-1416-diazatetracyclo[7.4.3.0^{110}.0^{38}]hexadeca-357-triene-15-thione

SMILES

CSc1cccc(N(C(CCC2)(C2C2N3)Oc4c2cccc4)C3=S)c1

InChI

InChI=1S/C20H20N2OS2/c1-25-14-7-4-6-13(12-14)22-19(24)21-18-15-8-2-3-10-17(15)23-20(22)11-5-9-16(18)20/h2-4,6-8,10,12,16,18H,5,9,11H2,1H3,(H,21,24)

InChI Key

JWXNPEZZNWFCCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.513

Distribution Coefficient, logD

4.513

Water Solubility, LogSw

-4.43

Polar Surface Area

20.721

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

-5.62

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.00

C446-0019 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C446-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C446-0019?
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What is the minimum amount of C446-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C446-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C446-0019
  • 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 C446-0019 available by request