C685-0113 Screening compound: 3-{[(3aS,6aS)-5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl]amino}-N~1~-[3-(ethylanilino)propyl]benzamide

C685-0113 Screening compound: 3-{[(3aS,6aS)-5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl]amino}-N~1~-[3-(ethylanilino)propyl]benzamide
C685-0113 Screening compound: 3-{[(3aS,6aS)-5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl]amino}-N~1~-[3-(ethylanilino)propyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C685-0113
3-{[(3aS,6aS)-5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl]amino}-N~1~-[3-(ethylanilino)propyl]benzamide

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

C685-0113

Molecular Formula

C23H28N4O3S2 (C23 H28 N4 O3 S2)

Compound Name

3-{[(3aS,6aS)-5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl]amino}-N~1~-[3-(ethylanilino)propyl]benzamide

IUPAC name

3-{[(3aS6aS)-55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl]amino}-N-{3-[ethyl(phenyl)amino]propyl}benzamide

SMILES

CCN(CCCNC(c1cccc(NC2=N[C@H](CS(C3)(=O)=O)[C@H]3S2)c1)=O)c1ccccc1

InChI

InChI=1S/C23H28N4O3S2/c1-2-27(19-10-4-3-5-11-19)13-7-12-24-22(28)17-8-6-9-18(14-17)25-23-26-20-15-32(29,30)16-21(20)31-23/h3-6,8-11,14,20-21H,2,7,12-13,15-16H2,1H3,(H,24,28)(H,25,26)/t20-,21+/m0/s1

InChI Key

ZFJJXPHGVPMSQK-LEWJYISDSA-N

MDL Number (MFCD)

MFCD14782802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.109

Distribution Coefficient, logD

3.084

Water Solubility, LogSw

-3.51

Polar Surface Area

74.586

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

8.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.10

References: we are preparing a list of scientific research reports with C685-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C685-0113?
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What is the minimum amount of C685-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C685-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C685-0113
  • 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 C685-0113 available by request