5991-0628 Screening compound: propyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0628 Screening compound: propyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0628 Screening compound: propyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0628
propyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-(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

5991-0628

Molecular Formula

C24H24ClNO3S (C24 H24 ClNO3 S)

Compound Name

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

IUPAC name

propyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCOC(C(C1c(cc2)ccc2Cl)=C(C)NC(CC(C2)c3cccs3)=C1C2=O)=O

InChI

InChI=1S/C24H24ClNO3S/c1-3-10-29-24(28)21-14(2)26-18-12-16(20-5-4-11-30-20)13-19(27)23(18)22(21)15-6-8-17(25)9-7-15/h4-9,11,16,22,26H,3,10,12-13H2,1-2H3

InChI Key

NEUHYIQTLUDKOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489232

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.98

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.669

Distribution Coefficient, logD

1.324

Water Solubility, LogSw

-6.35

Polar Surface Area

45.716

Acid Dissociation Constant (pKa)

3.05

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

5991-0628 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 5991-0628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0628?
Check Price and Availability of 5991-0628, 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 5991-0628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0628
  • 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 5991-0628 available by request