2398-3601 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2398-3601 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2398-3601 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2398-3601
2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-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

2398-3601

Molecular Formula

C23H27NO5S (C23 H27 NO5 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc2)ccc2C(OC)=O)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C23H27NO5S/c1-4-30-13-12-29-23(27)19-14(2)24-17-6-5-7-18(25)21(17)20(19)15-8-10-16(11-9-15)22(26)28-3/h8-11,20,24H,4-7,12-13H2,1-3H3/t20-/m0/s1

InChI Key

ZFIAVHXRZKANMJ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01446325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.832

Distribution Coefficient, logD

-0.064

Water Solubility, LogSw

-4.17

Polar Surface Area

66.143

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

2398-3601 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 2398-3601 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2398-3601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2398-3601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2398-3601
  • 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 2398-3601 available by request