8013-4696 Screening compound: ethyl 2-{[4-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate

8013-4696 Screening compound: ethyl 2-{[4-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
8013-4696 Screening compound: ethyl 2-{[4-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4696
ethyl 2-{[4-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate

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

8013-4696

Molecular Formula

C26H28N2O6S2 (C26 H28 N2 O6 S2)

Compound Name

ethyl 2-{[4-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate

IUPAC name

ethyl 2-(4-{[3-(ethoxycarbonyl)-45-dimethylthiophen-2-yl]carbamoyl}benzamido)-45-dimethylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c(cc2)ccc2C(Nc2c(C(OCC)=O)c(C)c(C)s2)=O)=O)sc(C)c1C)=O

InChI

InChI=1S/C26H28N2O6S2/c1-7-33-25(31)19-13(3)15(5)35-23(19)27-21(29)17-9-11-18(12-10-17)22(30)28-24-20(26(32)34-8-2)14(4)16(6)36-24/h9-12H,7-8H2,1-6H3,(H,27,29)(H,28,30)

InChI Key

WFLITZCOGDXWJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03399545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.174

Distribution Coefficient, logD

1.365

Water Solubility, LogSw

-5.20

Polar Surface Area

87.517

Acid Dissociation Constant (pKa)

3.59

Base Dissociation Constant (pKb)

-7.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.77

8013-4696 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-4696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4696?
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What is the minimum amount of 8013-4696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4696
  • 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 8013-4696 available by request