C119-0030 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C119-0030 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C119-0030 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C119-0030
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

C119-0030

Molecular Formula

C31H35NO6S (C31 H35 NO6 S)

Compound Name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-[3-(benzyloxy)phenyl]-27-dimethyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCSCCOC(C(C1c2cc(OCc3ccccc3)ccc2)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C31H35NO6S/c1-5-39-15-14-37-31(35)26-20(3)32-24-16-19(2)25(30(34)36-4)29(33)28(24)27(26)22-12-9-13-23(17-22)38-18-21-10-7-6-8-11-21/h6-13,17,19,25,27,32H,5,14-16,18H2,1-4H3

InChI Key

GCEOMUVANKVBLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04057074

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.69

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.284

Distribution Coefficient, logD

1.450

Water Solubility, LogSw

-5.25

Polar Surface Area

73.269

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.70

C119-0030 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C119-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C119-0030?
Check Price and Availability of C119-0030, 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 C119-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C119-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C119-0030
  • 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 C119-0030 available by request