C863-0116 Screening compound: 5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid

C863-0116 Screening compound: 5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid
C863-0116 Screening compound: 5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C863-0116
5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid

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

C863-0116

Molecular Formula

C15H17NO2S2 (C15 H17 NO2 S2)

Compound Name

5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid

IUPAC name

5-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]thiophene-2-carboxylic acid

SMILES

CSc1ccc(CCNCc2ccc(C(O)=O)s2)cc1

InChI

InChI=1S/C15H17NO2S2/c1-19-12-4-2-11(3-5-12)8-9-16-10-13-6-7-14(20-13)15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)

InChI Key

ZIGAMECKCIMPJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14802026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.758

Distribution Coefficient, logD

2.758

Water Solubility, LogSw

-3.03

Polar Surface Area

41.272

Acid Dissociation Constant (pKa)

4.00

Base Dissociation Constant (pKb)

8.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

C863-0116 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Cardiovascular Library (22201 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C863-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C863-0116?
Check Price and Availability of C863-0116, 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 C863-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C863-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C863-0116
  • 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 C863-0116 available by request