5991-0274 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0274 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0274 Screening compound: 2-(ethylsulfanyl)ethyl 7-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0274
2-(ethylsulfanyl)ethyl 7-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-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

5991-0274

Molecular Formula

C28H30N2O6S (C28 H30 N2 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CCSCCOC(C(C1c(cc2)ccc2[N+]([O-])=O)=C(C)NC(CC(C2)c(cccc3)c3OC)=C1C2=O)=O

InChI

InChI=1S/C28H30N2O6S/c1-4-37-14-13-36-28(32)25-17(2)29-22-15-19(21-7-5-6-8-24(21)35-3)16-23(31)27(22)26(25)18-9-11-20(12-10-18)30(33)34/h5-12,19,26,29H,4,13-16H2,1-3H3

InChI Key

KJXSTIPCKLFCFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03371031

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.623

Distribution Coefficient, logD

1.143

Water Solubility, LogSw

-5.47

Polar Surface Area

85.709

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.70

5991-0274 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 5991-0274 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0274?
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What is the minimum amount of 5991-0274 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0274
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0274
  • 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 5991-0274 available by request