C119-0004 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C119-0004 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C119-0004 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C119-0004
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxyphenyl)-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

C119-0004

Molecular Formula

C26H33NO6S (C26 H33 NO6 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cccc(C2C(C(C(C(C)C3)C(OC)=O)=O)=C3NC(C)=C2C(OCCSCC)=O)c1

InChI

InChI=1S/C26H33NO6S/c1-6-32-18-10-8-9-17(14-18)22-21(26(30)33-11-12-34-7-2)16(4)27-19-13-15(3)20(25(29)31-5)24(28)23(19)22/h8-10,14-15,20,22,27H,6-7,11-13H2,1-5H3

InChI Key

OUUXMPZGTPJTOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04057048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.239

Distribution Coefficient, logD

0.405

Water Solubility, LogSw

-4.25

Polar Surface Area

73.165

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

C119-0004 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 C119-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C119-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C119-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C119-0004
  • 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 C119-0004 available by request