1502-0041 Screening compound: methyl 2-({2,2,2-trichloro-1-[(2-methylphenyl)formamido]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1502-0041 Screening compound: methyl 2-({2,2,2-trichloro-1-[(2-methylphenyl)formamido]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1502-0041 Screening compound: methyl 2-({2,2,2-trichloro-1-[(2-methylphenyl)formamido]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1502-0041
methyl 2-({2,2,2-trichloro-1-[(2-methylphenyl)formamido]ethyl}amino)-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

1502-0041

Molecular Formula

C20H21Cl3N2O3S (C20 H21 Cl3 N2 O3 S)

Compound Name

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

IUPAC name

methyl 2-({222-trichloro-1-[(2-methylphenyl)formamido]ethyl}amino)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

Cc(cccc1)c1C(NC(C(Cl)(Cl)Cl)Nc1c(C(OC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C20H21Cl3N2O3S/c1-11-7-3-4-8-12(11)16(26)24-19(20(21,22)23)25-17-15(18(27)28-2)13-9-5-6-10-14(13)29-17/h3-4,7-8,19,25H,5-6,9-10H2,1-2H3,(H,24,26)/t19-/m0/s1

InChI Key

RDGWXUIOSBJVDR-IBGZPJMESA-N

MDL Number (MFCD)

MFCD00615987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.82

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.428

Distribution Coefficient, logD

4.875

Water Solubility, LogSw

-5.97

Polar Surface Area

54.339

Acid Dissociation Constant (pKa)

6.99

Base Dissociation Constant (pKb)

-7.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 1502-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1502-0041?
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What is the minimum amount of 1502-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1502-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1502-0041
  • 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 1502-0041 available by request