4440-0593 Screening compound: 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylic acid

4440-0593 Screening compound: 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylic acid
4440-0593 Screening compound: 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4440-0593
4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylic 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

4440-0593

Molecular Formula

C18H14N2O5S (C18 H14 N2 O5 S)

Compound Name

4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylic acid

IUPAC name

4-[(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-13-dicarboxylic acid

SMILES

N#Cc1c(NC(c(ccc(C(O)=O)c2)c2C(O)=O)=O)sc2c1CCCC2

InChI

InChI=1S/C18H14N2O5S/c19-8-13-10-3-1-2-4-14(10)26-16(13)20-15(21)11-6-5-9(17(22)23)7-12(11)18(24)25/h5-7H,1-4H2,(H,20,21)(H,22,23)(H,24,25)

InChI Key

BJSDGAVWFDACRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01325938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.398

Distribution Coefficient, logD

-1.523

Water Solubility, LogSw

-4.05

Polar Surface Area

96.917

Acid Dissociation Constant (pKa)

2.48

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 4440-0593 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4440-0593?
Check Price and Availability of 4440-0593, 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 4440-0593 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4440-0593
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4440-0593
  • 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 4440-0593 available by request