D399-3788 Screening compound: methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D399-3788 Screening compound: methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D399-3788 Screening compound: methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-3788
methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]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

D399-3788

Molecular Formula

C21H23ClN2O3S (C21 H23 ClN2 O3 S)

Compound Name

methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-{[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

COC(c1c(NC(N(CCC2)C2c(cccc2)c2Cl)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C21H23ClN2O3S/c1-27-20(25)18-14-8-3-5-11-17(14)28-19(18)23-21(26)24-12-6-10-16(24)13-7-2-4-9-15(13)22/h2,4,7,9,16H,3,5-6,8,10-12H2,1H3,(H,23,26)/t16-/m0/s1

InChI Key

FSHJYUNDEMYZGY-INIZCTEOSA-N

MDL Number (MFCD)

MFCD10702315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.005

Distribution Coefficient, logD

4.718

Water Solubility, LogSw

-5.20

Polar Surface Area

46.385

Acid Dissociation Constant (pKa)

7.43

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

D399-3788 in Drug Discovery

Included in Screening Libraries

Macl-GPIb alpha Interaction Library (22969 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D399-3788 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-3788?
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What is the minimum amount of D399-3788 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-3788
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-3788
  • 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 D399-3788 available by request