0685-0080 Screening compound: 3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid

0685-0080 Screening compound: 3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid
0685-0080 Screening compound: 3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0685-0080
3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid

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

0685-0080

Molecular Formula

C15H19NO5S (C15 H19 NO5 S)

Compound Name

3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid

IUPAC name

3-{[3-(ethoxycarbonyl)-4567-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid

SMILES

CCOC(c1c(NC(CCC(O)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C15H19NO5S/c1-2-21-15(20)13-9-5-3-4-6-10(9)22-14(13)16-11(17)7-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19)

InChI Key

PJLKFDHWTSQMKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00406492

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.881

Distribution Coefficient, logD

-1.068

Water Solubility, LogSw

-2.29

Polar Surface Area

72.240

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.30

0685-0080 in Drug Discovery

Included in Screening Libraries

Arginase Targeted Library (2009 compounds)

Frequent Hitters Library (7624 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Others
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0685-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0685-0080?
Check Price and Availability of 0685-0080, 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 0685-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0685-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0685-0080
  • 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 0685-0080 available by request