C158-0016 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C158-0016 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C158-0016 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C158-0016
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-fluorophenyl)-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

C158-0016

Molecular Formula

C24H28FNO5S (C24 H28 FNO5 S)

Compound Name

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

IUPAC name

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

SMILES

CCSCCOC(C(C1c(cc2)ccc2F)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C24H28FNO5S/c1-5-32-11-10-31-24(29)19-14(3)26-17-12-13(2)18(23(28)30-4)22(27)21(17)20(19)15-6-8-16(25)9-7-15/h6-9,13,18,20,26H,5,10-12H2,1-4H3

InChI Key

SIWYGIJNAFTACN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04226266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.868

Distribution Coefficient, logD

0.034

Water Solubility, LogSw

-4.07

Polar Surface Area

66.041

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

45.80

C158-0016 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 C158-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C158-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C158-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C158-0016
  • 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 C158-0016 available by request