3331-3732 Screening compound: methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

3331-3732 Screening compound: methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
3331-3732 Screening compound: methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-3732
methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-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

3331-3732

Molecular Formula

C16H15N3O5S (C16 H15 N3 O5 S)

Compound Name

methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 5-cyano-6-(ethylsulfanyl)-4-(2-nitrophenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

CCSC(NC(C(C1c(cccc2)c2[N+]([O-])=O)C(OC)=O)=O)=C1C#N

InChI

InChI=1S/C16H15N3O5S/c1-3-25-15-10(8-17)12(13(14(20)18-15)16(21)24-2)9-6-4-5-7-11(9)19(22)23/h4-7,12-13H,3H2,1-2H3,(H,18,20)

InChI Key

OWZPJQRAKBMHDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00376275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.193

Distribution Coefficient, logD

2.057

Water Solubility, LogSw

-2.77

Polar Surface Area

95.498

Acid Dissociation Constant (pKa)

7.84

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.30

3331-3732 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3331-3732 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3732?
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What is the minimum amount of 3331-3732 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3732
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3732
  • 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 3331-3732 available by request