E002-1036 Screening compound: ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate

E002-1036 Screening compound: ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate
E002-1036 Screening compound: ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-1036
ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate

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

E002-1036

Molecular Formula

C25H29N3O3S (C25 H29 N3 O3 S)

Compound Name

ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate

IUPAC name

ethyl 2-{4-[({1-[2-(1H-pyrrol-1-yl)-4567-tetrahydro-1-benzothiophen-3-yl]ethyl}carbamoyl)amino]phenyl}acetate

SMILES

CCOC(Cc(cc1)ccc1NC(NC(C)c1c(-n2cccc2)sc2c1CCCC2)=O)=O

InChI

InChI=1S/C25H29N3O3S/c1-3-31-22(29)16-18-10-12-19(13-11-18)27-25(30)26-17(2)23-20-8-4-5-9-21(20)32-24(23)28-14-6-7-15-28/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3,(H2,26,27,30)/t17-/m0/s1

InChI Key

GLSJCWMAWHDYAW-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14834987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.296

Distribution Coefficient, logD

5.296

Water Solubility, LogSw

-5.05

Polar Surface Area

58.161

Acid Dissociation Constant (pKa)

12.80

Base Dissociation Constant (pKb)

1.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

E002-1036 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E002-1036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-1036?
Check Price and Availability of E002-1036, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E002-1036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-1036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-1036
  • 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 E002-1036 available by request