4099-6687 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6687 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6687 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-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 4099-6687
2-(ethylsulfanyl)ethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-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

4099-6687

Molecular Formula

C30H34ClNO6S (C30 H34 ClNO6 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cc(C2C(C(CC(C3)c(cc4)ccc4OC)=O)=C3NC(C)=C2C(OCCSCC)=O)cc(Cl)c1O

InChI

InChI=1S/C30H34ClNO6S/c1-5-37-25-16-20(13-22(31)29(25)34)27-26(30(35)38-11-12-39-6-2)17(3)32-23-14-19(15-24(33)28(23)27)18-7-9-21(36-4)10-8-18/h7-10,13,16,19,27,32,34H,5-6,11-12,14-15H2,1-4H3

InChI Key

OBBARAORXXPLLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02632896

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

572.12

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.598

Distribution Coefficient, logD

2.117

Water Solubility, LogSw

-5.91

Polar Surface Area

74.931

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

4099-6687 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 4099-6687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6687?
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What is the minimum amount of 4099-6687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6687
  • 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 4099-6687 available by request