2496-3899 Screening compound: propyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2496-3899 Screening compound: propyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2496-3899 Screening compound: propyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2496-3899
propyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2496-3899

Molecular Formula

C20H25NO3S (C20 H25 NO3 S)

Compound Name

propyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propyl 277-trimethyl-5-oxo-4-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCOC(C(C1c2cccs2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C20H25NO3S/c1-5-8-24-19(23)16-12(2)21-13-10-20(3,4)11-14(22)17(13)18(16)15-7-6-9-25-15/h6-7,9,18,21H,5,8,10-11H2,1-4H3/t18-/m0/s1

InChI Key

DJNSUGRTXHCBLI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00770923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.042

Distribution Coefficient, logD

-0.398

Water Solubility, LogSw

-4.06

Polar Surface Area

45.987

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

2496-3899 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 2496-3899 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2496-3899?
Check Price and Availability of 2496-3899, 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 2496-3899 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2496-3899
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2496-3899
  • 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 2496-3899 available by request