8017-8917 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

8017-8917 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide
8017-8917 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8917
N~2~-allyl-4-(4-bromophenyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

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

8017-8917

Molecular Formula

C26H23BrClN3S (C26 H23 BrClN3 S)

Compound Name

N~2~-allyl-4-(4-bromophenyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

IUPAC name

n/a

SMILES

C=CCNC(c(n1c2c3CCCCn2c(-c(cc2)ccc2Br)c1)c3-c(cc1)ccc1Cl)=S

InChI

InChI=1S/C26H23BrClN3S/c1-2-14-29-25(32)24-23(18-8-12-20(28)13-9-18)21-5-3-4-15-30-22(16-31(24)26(21)30)17-6-10-19(27)11-7-17/h2,6-13,16H,1,3-5,14-15H2,(H,29,32)

InChI Key

ZTQJLDJUKOSECO-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.91

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.444

Distribution Coefficient, logD

7.444

Water Solubility, LogSw

-7.20

Polar Surface Area

13.565

Acid Dissociation Constant (pKa)

14.82

Base Dissociation Constant (pKb)

-0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 8017-8917 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8917?
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What is the minimum amount of 8017-8917 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8917
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8917
  • 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 8017-8917 available by request