8008-5625 Screening compound: 1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

8008-5625 Screening compound: 1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate
8008-5625 Screening compound: 1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5625
1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propyl 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

8008-5625

Molecular Formula

C25H29N3O4S2 (C25 H29 N3 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(Nc(sc1c2CCCC1)c2C#N)=O)OC(C(CCSC)NC(c1ccccc1)=O)=O

InChI

InChI=1S/C25H29N3O4S2/c1-3-20(23(30)28-24-18(15-26)17-11-7-8-12-21(17)34-24)32-25(31)19(13-14-33-2)27-22(29)16-9-5-4-6-10-16/h4-6,9-10,19-20H,3,7-8,11-14H2,1-2H3,(H,27,29)(H,28,30)

InChI Key

OEVAXQLYFUYSEB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305394

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.130

Distribution Coefficient, logD

2.603

Water Solubility, LogSw

-4.26

Polar Surface Area

84.718

Acid Dissociation Constant (pKa)

5.89

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

8008-5625 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-5625 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-5625?
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What is the minimum amount of 8008-5625 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5625
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5625
  • 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 8008-5625 available by request