3058-5058 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3058-5058 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3058-5058 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3058-5058
2-(ethylsulfanyl)ethyl 4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-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

3058-5058

Molecular Formula

C30H35NO5S (C30 H35 NO5 S)

Compound Name

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

IUPAC name

2-(ethylsulfanyl)ethyl 4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc1ccc(C2C(C(CC(C3)c(cc4)ccc4OC)=O)=C3NC(C)=C2C(OCCSCC)=O)cc1

InChI

InChI=1S/C30H35NO5S/c1-5-35-24-13-9-21(10-14-24)28-27(30(33)36-15-16-37-6-2)19(3)31-25-17-22(18-26(32)29(25)28)20-7-11-23(34-4)12-8-20/h7-14,22,28,31H,5-6,15-18H2,1-4H3

InChI Key

FLTKCNHAFRCLCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.895

Distribution Coefficient, logD

1.415

Water Solubility, LogSw

-5.54

Polar Surface Area

59.365

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

3058-5058 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 3058-5058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3058-5058?
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What is the minimum amount of 3058-5058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3058-5058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3058-5058
  • 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 3058-5058 available by request