4099-6455 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6455 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6455 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6455
2-(ethylsulfanyl)ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-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

4099-6455

Molecular Formula

C23H28ClNO3S (C23 H28 ClNO3 S)

Compound Name

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

IUPAC name

2-(ethylsulfanyl)ethyl 4-(3-chlorophenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c2cccc(Cl)c2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C23H28ClNO3S/c1-5-29-10-9-28-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-7-6-8-16(24)11-15/h6-8,11,20,25H,5,9-10,12-13H2,1-4H3/t20-/m0/s1

InChI Key

KCSGEJZYQBOPNT-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02375940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.942

Distribution Coefficient, logD

0.655

Water Solubility, LogSw

-4.95

Polar Surface Area

44.969

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

4099-6455 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 4099-6455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6455?
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What is the minimum amount of 4099-6455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6455
  • 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 4099-6455 available by request