3533-0031 Screening compound: ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

3533-0031 Screening compound: ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
3533-0031 Screening compound: ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3533-0031
ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-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

3533-0031

Molecular Formula

C22H21N3O5S (C22 H21 N3 O5 S)

Compound Name

ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-[(4-nitrophenyl)amino]-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(Nc(cc2)ccc2[N+]([O-])=O)S/C1=C\c(cc1)ccc1N(C)C)=O

InChI

InChI=1S/C22H21N3O5S/c1-4-30-22(27)19-20(26)18(13-14-5-9-16(10-6-14)24(2)3)31-21(19)23-15-7-11-17(12-8-15)25(28)29/h5-13,23H,4H2,1-3H3

InChI Key

UISYXYRVIAXBHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02067175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.998

Distribution Coefficient, logD

3.617

Water Solubility, LogSw

-4.51

Polar Surface Area

78.303

Acid Dissociation Constant (pKa)

6.04

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

3533-0031 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3533-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3533-0031?
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What is the minimum amount of 3533-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3533-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3533-0031
  • 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 3533-0031 available by request