8006-4580 Screening compound: [(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

8006-4580 Screening compound: [(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate
8006-4580 Screening compound: [(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4580
[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

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

8006-4580

Molecular Formula

C23H25N3O4S2 (C23 H25 N3 O4 S2)

Compound Name

[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

IUPAC name

[(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

SMILES

CSCCC(C(OCC(Nc(sc1c2CCCC1)c2C#N)=O)=O)NC(c1ccccc1)=O

InChI

InChI=1S/C23H25N3O4S2/c1-31-12-11-18(25-21(28)15-7-3-2-4-8-15)23(29)30-14-20(27)26-22-17(13-24)16-9-5-6-10-19(16)32-22/h2-4,7-8,18H,5-6,9-12,14H2,1H3,(H,25,28)(H,26,27)/t18-/m0/s1

InChI Key

DDROYVCERFRCBS-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00825222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.308

Distribution Coefficient, logD

2.207

Water Solubility, LogSw

-3.88

Polar Surface Area

85.332

Acid Dissociation Constant (pKa)

6.33

Base Dissociation Constant (pKb)

-3.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

8006-4580 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8006-4580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4580?
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What is the minimum amount of 8006-4580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4580
  • 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 8006-4580 available by request