3366-7999 Screening compound: propan-2-yl 2-(2-phenoxybutanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3366-7999 Screening compound: propan-2-yl 2-(2-phenoxybutanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3366-7999 Screening compound: propan-2-yl 2-(2-phenoxybutanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3366-7999
propan-2-yl 2-(2-phenoxybutanamido)-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

3366-7999

Molecular Formula

C22H27NO4S (C22 H27 NO4 S)

Compound Name

propan-2-yl 2-(2-phenoxybutanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

propan-2-yl 2-(2-phenoxybutanamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(C(Nc1c(C(OC(C)C)=O)c(CCCC2)c2s1)=O)Oc1ccccc1

InChI

InChI=1S/C22H27NO4S/c1-4-17(27-15-10-6-5-7-11-15)20(24)23-21-19(22(25)26-14(2)3)16-12-8-9-13-18(16)28-21/h5-7,10-11,14,17H,4,8-9,12-13H2,1-3H3,(H,23,24)/t17-/m0/s1

InChI Key

NUCIYOSLQXSIIG-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01358013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.519

Distribution Coefficient, logD

2.891

Water Solubility, LogSw

-5.39

Polar Surface Area

50.149

Acid Dissociation Constant (pKa)

4.77

Base Dissociation Constant (pKb)

-4.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

3366-7999 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3366-7999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3366-7999?
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What is the minimum amount of 3366-7999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3366-7999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3366-7999
  • 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 3366-7999 available by request