C119-0040 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C119-0040 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C119-0040 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C119-0040
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

C119-0040

Molecular Formula

C26H32N2O9S (C26 H32 N2 O9 S)

Compound Name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-27-dimethyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOc(cc(C1C(C(C(C(C)C2)C(OC)=O)=O)=C2NC(C)=C1C(OCCSCC)=O)cc1[N+]([O-])=O)c1O

InChI

InChI=1S/C26H32N2O9S/c1-6-36-18-12-15(11-17(23(18)29)28(33)34)21-20(26(32)37-8-9-38-7-2)14(4)27-16-10-13(3)19(25(31)35-5)24(30)22(16)21/h11-13,19,21,27,29H,6-10H2,1-5H3

InChI Key

UBFGCJJWQOWZEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04057084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.61

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.135

Distribution Coefficient, logD

0.301

Water Solubility, LogSw

-4.21

Polar Surface Area

121.811

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

C119-0040 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 C119-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C119-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C119-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C119-0040
  • 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 C119-0040 available by request