5071-7794 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5071-7794 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5071-7794 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5071-7794
2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-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

5071-7794

Molecular Formula

C27H28ClNO4S (C27 H28 ClNO4 S)

Compound Name

2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c2cc(O)ccc2)=C(C)NC(CC(C2)c(cccc3)c3Cl)=C1C2=O)=O

InChI

InChI=1S/C27H28ClNO4S/c1-3-34-12-11-33-27(32)24-16(2)29-22-14-18(20-9-4-5-10-21(20)28)15-23(31)26(22)25(24)17-7-6-8-19(30)13-17/h4-10,13,18,25,29-30H,3,11-12,14-15H2,1-2H3

InChI Key

KPRLEQTWOIFKTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03312469

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.570

Distribution Coefficient, logD

1.090

Water Solubility, LogSw

-5.47

Polar Surface Area

62.315

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

5071-7794 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 5071-7794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5071-7794?
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What is the minimum amount of 5071-7794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5071-7794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5071-7794
  • 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 5071-7794 available by request