3616-1901 Screening compound: 1,3-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-1,3-dicarboxylate

3616-1901 Screening compound: 1,3-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-1,3-dicarboxylate
3616-1901 Screening compound: 1,3-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3616-1901
1,3-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-1,3-dicarboxylate

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

3616-1901

Molecular Formula

C19H14ClNO5S (C19 H14 ClNO5 S)

Compound Name

1,3-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-(3-chloro-1-benzothiophene-2-amido)benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(sc2c3cccc2)c3Cl)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C19H14ClNO5S/c1-25-18(23)10-7-11(19(24)26-2)9-12(8-10)21-17(22)16-15(20)13-5-3-4-6-14(13)27-16/h3-9H,1-2H3,(H,21,22)

InChI Key

FPWSZRJXMODXFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01474706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.84

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.161

Distribution Coefficient, logD

5.159

Water Solubility, LogSw

-5.76

Polar Surface Area

66.424

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

3616-1901 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 3616-1901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3616-1901?
Check Price and Availability of 3616-1901, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3616-1901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3616-1901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3616-1901
  • 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 3616-1901 available by request