5518-1693 Screening compound: methyl 4-{[(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoate

5518-1693 Screening compound: methyl 4-{[(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoate
5518-1693 Screening compound: methyl 4-{[(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5518-1693
methyl 4-{[(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoate

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

5518-1693

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

methyl 4-{[(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoate

IUPAC name

methyl 4-{6-amino-4-thia-2-azatricyclo[7.5.0.0^{37}]tetradeca-13(7)58-tetraene-5-amido}benzoate

SMILES

COC(c(cc1)ccc1NC(c(sc1nc(CCCCC2)c2cc11)c1N)=O)=O

InChI

InChI=1S/C21H21N3O3S/c1-27-21(26)12-7-9-14(10-8-12)23-19(25)18-17(22)15-11-13-5-3-2-4-6-16(13)24-20(15)28-18/h7-11H,2-6,22H2,1H3,(H,23,25)

InChI Key

WWJLWVFSRTYSED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09962751

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.647

Distribution Coefficient, logD

4.645

Water Solubility, LogSw

-4.58

Polar Surface Area

75.363

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

4.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 5518-1693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5518-1693?
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What is the minimum amount of 5518-1693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5518-1693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5518-1693
  • 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 5518-1693 available by request