3931-3178 Screening compound: ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3931-3178 Screening compound: ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3931-3178 Screening compound: ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-3178
ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}-4,5,6,7-tetrahydro-1-benzothiophene-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

3931-3178

Molecular Formula

C27H30N2O4S3 (C27 H30 N2 O4 S3)

Compound Name

ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]butanamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCc1ccc(/C=C(\C(N2CCCC(Nc3c(C(OCC)=O)c(CCCC4)c4s3)=O)=O)/SC2=S)cc1

InChI

InChI=1S/C27H30N2O4S3/c1-3-17-11-13-18(14-12-17)16-21-25(31)29(27(34)36-21)15-7-10-22(30)28-24-23(26(32)33-4-2)19-8-5-6-9-20(19)35-24/h11-14,16H,3-10,15H2,1-2H3,(H,28,30)

InChI Key

JAZQMIADHIRDPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.74

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.621

Distribution Coefficient, logD

3.297

Water Solubility, LogSw

-5.43

Polar Surface Area

60.039

Acid Dissociation Constant (pKa)

5.08

Base Dissociation Constant (pKb)

-3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

References: we are preparing a list of scientific research reports with 3931-3178 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-3178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-3178
  • 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 3931-3178 available by request