3058-5070 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3058-5070 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3058-5070 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 3058-5070
2-(ethylsulfanyl)ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-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

3058-5070

Molecular Formula

C29H32ClNO6S (C29 H32 ClNO6 S)

Compound Name

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

IUPAC name

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

SMILES

CCSCCOC(C(C1c(cc2OC)cc(Cl)c2O)=C(C)NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)=O

InChI

InChI=1S/C29H32ClNO6S/c1-5-38-11-10-37-29(34)25-16(2)31-22-13-18(17-6-8-20(35-3)9-7-17)14-23(32)27(22)26(25)19-12-21(30)28(33)24(15-19)36-4/h6-9,12,15,18,26,31,33H,5,10-11,13-14H2,1-4H3

InChI Key

DXEKSZWLLQBCMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.09

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.892

Distribution Coefficient, logD

1.412

Water Solubility, LogSw

-5.77

Polar Surface Area

75.351

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.90

3058-5070 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 3058-5070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3058-5070?
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What is the minimum amount of 3058-5070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3058-5070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3058-5070
  • 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 3058-5070 available by request