1309-1269 Screening compound: 2-[({2,2,2-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

1309-1269 Screening compound: 2-[({2,2,2-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
1309-1269 Screening compound: 2-[({2,2,2-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1309-1269
2-[({2,2,2-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

1309-1269

Molecular Formula

C20H21Cl3N4O2S2 (C20 H21 Cl3 N4 O2 S2)

Compound Name

2-[({2,2,2-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-[({222-trichloro-1-[(4-methylphenyl)formamido]ethyl}carbamothioyl)amino]-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

Cc(cc1)ccc1C(NC(C(Cl)(Cl)Cl)NC(Nc1c(C(N)=O)c(CCCC2)c2s1)=S)=O

InChI

InChI=1S/C20H21Cl3N4O2S2/c1-10-6-8-11(9-7-10)16(29)25-18(20(21,22)23)27-19(30)26-17-14(15(24)28)12-4-2-3-5-13(12)31-17/h6-9,18H,2-5H2,1H3,(H2,24,28)(H,25,29)(H2,26,27,30)/t18-/m0/s1

InChI Key

MQUDYZRTJSYRDA-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00548660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.622

Distribution Coefficient, logD

2.999

Water Solubility, LogSw

-4.55

Polar Surface Area

77.134

Acid Dissociation Constant (pKa)

6.90

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

1309-1269 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1309-1269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1309-1269?
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What is the minimum amount of 1309-1269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1309-1269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1309-1269
  • 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 1309-1269 available by request